Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T87325 | Target Info | |||
| Target Name | COVID-19 papain-like proteinase (PL-PRO) | ||||
| Synonyms | COVID-19 papain-like proteinase; COVID-19 PL2-PRO; COVID-19 PL-PRO; COVID-19 main proteinase; COVID-19 non-structural protein 3 | ||||
| Gene Name | COVID-19 rep; COVID-19 1a-1b | ||||
| Biochemical Class | Coronaviruses polyprotein 1ab family | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Proflavine | Ligand Info | |||||
| Structure Description | X-ray structure of SCoV2-PLpro in complex with small molecule inhibitor | PDB:7NT4 | ||||
| Method | X-ray diffraction | Resolution | 2.68 Å | Mutation | No | [1] |
| PDB Sequence |
FTTVDNINLH
18 TQVVDMSMTY28 GQQFGPTYLD38 GADVTKIKPH48 NSHEGKTFYV58 LPNDDTLRVE 68 AFEYYHTTDP78 SFLGRYMSAL88 NHTKKWKYPQ98 VNGLTSIKWA108 DNNCYLATAL 118 LTLQQIELKF128 NPPALQDAYY138 RARAGEAANF148 CALILAYCNK158 TVGELGDVRE 168 TMSYLFQHAN178 LDSCKRVLNV188 VCKTCGQQQT198 TLKGVEAVMY208 MGTLSYEQFK 218 KGVQIPCTCG228 KQATKYLVQQ238 ESPFVMMSAP248 PAQYELKHGT258 FTCASEYTGN 268 YQCGHYKHIT278 SKETLYCIDG288 ALLTKSSEYK298 GPITDVFYKE308 NSYTTTIK |
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TRP107
3.745
LEU163
4.608
GLY164
2.767
ASP165
2.766
ARG167
4.146
MET209
3.621
ALA247
4.642
PRO248
3.593
PRO249
3.417
TYR265
3.264
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| Ligand Name: Caffeine | Ligand Info | |||||
| Structure Description | The crystal structure of SARS-CoV-2 papain-like protease in apo form | PDB:7D7K | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [2] |
| PDB Sequence |
TIKVFTTVDN
13 INLHTQVVDM23 SMTYGQQFGP33 TYLDGADVTK43 IKPHNSHEGK53 TFYVLPNDDT 63 LRVEAFEYYH73 TTDPSFLGRY83 MSALNHTKKW93 KYPQVNGLTS103 IKWADNNSYL 113 ATALLTLQQI123 ELKFNPPALQ133 DAYYRARAGE143 AANFCALILA153 YCNKTVGELG 163 DVRETMSYLF173 QHANLDSCKR183 VLNVVCKTCG193 QQQTTLKGVE203 AVMYMGTLSY 213 EQFKKGVQIP223 CTCGKQATKY233 LVQQESPFVM243 MSAPPAQYEL253 KHGTFTCASE 263 YTGNYQCGHY273 KHITSKETLY283 CIDGALLTKS293 SEYKGPITDV303 FYKENSYTTT 313 IK
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Adenosine | Ligand Info | |||||
| Structure Description | Crystal structure of SARS-CoV-2 macrodomain in complex with adenosine | PDB:7BF3 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [3] |
| PDB Sequence |
GHMVNSFSGY
9 LKLTDNVYIK19 NADIVEEAKK29 VKPTVVVNAA39 NVYLKHGGGV49 AGALNKATNN 59 AMQVESDDYI69 ATNGPLKVGG79 SCVLSGHNLA89 KHCLHVVGPN99 VNKGEDIQLL 109 KSAYENFNQH119 EVLLAPLLSA129 GIFGADPIHS139 LRVCVDTVRT149 NVYLAVFDKN 159 LYDKLVSSFL169 EM
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ADN or .ADN2 or .ADN3 or :3ADN;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:38 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:129 or .A:130 or .A:154 or .A:155 or .A:156 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Adenosine monophosphate | Ligand Info | |||||
| Structure Description | Crystal Structure of ADP ribose phosphatase of NSP3 from SARS CoV-2 in complex with AMP | PDB:6W6Y | ||||
| Method | X-ray diffraction | Resolution | 1.45 Å | Mutation | No | [4] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFLE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .AMP or .AMP2 or .AMP3 or :3AMP;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:38 or .A:47 or .A:48 or .A:49 or .A:50 or .A:52 or .A:125 or .A:126 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:154 or .A:155 or .A:156 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ALA21
3.522
ASP22
3.036
ILE23
2.904
VAL24
4.960
ALA38
3.951
GLY47
4.808
GLY48
3.652
VAL49
2.869
ALA50
4.494
ALA52
4.057
PRO125
3.987
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| Ligand Name: Chlorzoxazone | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000084843283 | PDB:5RVI | ||||
| Method | X-ray diffraction | Resolution | 0.94 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CLW or .CLW2 or .CLW3 or :3CLW;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:47 or .A:48 or .A:49 or .A:52 or .A:129 or .A:130 or .A:131 or .A:156; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Ergotidine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000388081 | PDB:5RUS | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HSM or .HSM2 or .HSM3 or :3HSM;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:130 or .A:156; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Nicotinamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000005878 | PDB:5RUC | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NCA or .NCA2 or .NCA3 or :3NCA;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:125 or .A:130 or .A:156; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Pyrazinamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000002005 | PDB:5RTM | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PZA or .PZA2 or .PZA3 or :3PZA;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:25 or .A:48 or .A:49 or .A:52 or .A:130 or .A:131 or .A:156; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Salicylamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000002055 | PDB:5RSU | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OHB or .OHB2 or .OHB3 or :3OHB;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:156; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Kinetin | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000001601 | PDB:5RS8 | ||||
| Method | X-ray diffraction | Resolution | 1.01 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .H35 or .H352 or .H353 or :3H35;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:25 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:154 or .A:155 or .A:156; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Aminocaproic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000000922 | PDB:5RUE | ||||
| Method | X-ray diffraction | Resolution | 1.02 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BHA or .BHA2 or .BHA3 or :3BHA;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:25 or .A:47 or .A:48 or .A:49 or .A:52 or .A:130 or .A:131 or .A:156; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Dalfampridine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z955123498 | PDB:5S4A | ||||
| Method | X-ray diffraction | Resolution | 1.08 Å | Mutation | No | [5] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSFL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4AP or .4AP2 or .4AP3 or :34AP;style chemicals stick;color identity;select .A:22 or .A:23 or .A:48 or .A:49 or .A:52 or .A:156; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: GS-441524 | Ligand Info | |||||
| Structure Description | SARS-CoV-2 macrodomain Nsp3b bound to the remdesivir nucleoside GS-441524 | PDB:7QG7 | ||||
| Method | X-ray diffraction | Resolution | 1.72 Å | Mutation | No | [6] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFLEMK172
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .U08 or .U082 or .U083 or :3U08;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:38 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: AZD-3241 | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000034618676 | PDB:5RS7 | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .W4Y or .W4Y2 or .W4Y3 or :3W4Y;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:38 or .A:47 or .A:48 or .A:49 or .A:50 or .A:52 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:154 or .A:155 or .A:156 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ALA21
4.155
ASP22
3.246
ILE23
2.075
VAL24
4.582
ALA38
2.468
GLY47
4.651
GLY48
2.328
VAL49
2.047
ALA50
4.072
ALA52
4.316
PRO125
2.750
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| Ligand Name: Xanthine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000013517187 | PDB:5RUY | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XAN or .XAN2 or .XAN3 or :3XAN;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:125 or .A:154 or .A:155 or .A:156; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: GRL0617 | Ligand Info | |||||
| Structure Description | Crystal structure of the SARS-CoV-2 PLpro with GRL0617 | PDB:7CMD | ||||
| Method | X-ray diffraction | Resolution | 2.59 Å | Mutation | No | [7] |
| PDB Sequence |
AEVRTIKVFT
9 TVDNINLHTQ19 VVDMSMTYGQ29 QFGPTYLDGA39 DVTKIKPHNS49 HEGKTFYVLP 59 NDDTLRVEAF69 EYYHTTDPSF79 LGRYMSALNH89 TKKWKYPQVN99 GLTSIKWADN 109 NCYLATALLT119 LQQIELKFNP129 PALQDAYYRA139 RAGEAANFCA149 LILAYCNKTV 159 GELGDVRETM169 SYLFQHANLD179 SCKRVLNVVC189 KTCGQQQTTL199 KGVEAVMYMG 209 TLSYEQFKKG219 VTKYLVQQES239 PFVMMSAPPA249 QYELKHGTFT259 CASEYTGNYQ 269 CGHYKHITSK279 ETLYCIDGAL289 LTKSSEYKGP299 ITDVFYKENS309 YTTTIK |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TTT or .TTT2 or .TTT3 or :3TTT;style chemicals stick;color identity;select .A:157 or .A:162 or .A:163 or .A:164 or .A:165 or .A:166 or .A:208 or .A:246 or .A:247 or .A:248 or .A:264 or .A:266 or .A:267 or .A:268 or .A:269 or .A:270 or .A:271 or .A:273 or .A:301; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Adenosine-5-diphosphoribose | Ligand Info | |||||
| Structure Description | Crystal Structure of ADP ribose phosphatase of NSP3 from SARS CoV-2 in the complex with ADP ribose | PDB:6W02 | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [4] |
| PDB Sequence |
NSFSGYLKLT
13 DNVYIKNADI23 VEEAKKVKPT33 VVVNAANVYL43 KHGGGVAGAL53 NKATNNAMQV 63 ESDDYIATNG73 PLKVGGSCVL83 SGHNLAKHCL93 HVVGPNVNKG103 EDIQLLKSAY 113 ENFNQHEVLL123 APLLSAGIFG133 ADPIHSLRVC143 VDTVRTNVYL153 AVFDKNLYDK 163 LVSSF
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .APR or .APR2 or .APR3 or :3APR;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:38 or .A:39 or .A:40 or .A:44 or .A:45 or .A:46 or .A:47 or .A:48 or .A:49 or .A:50 or .A:51 or .A:52 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:133 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ALA21
3.704
ASP22
2.919
ILE23
2.933
VAL24
4.933
ALA38
3.431
ALA39
4.074
ASN40
2.948
LYS44
2.984
HIS45
3.754
GLY46
2.973
GLY47
3.414
GLY48
2.914
VAL49
2.780
ALA50
3.734
GLY51
4.561
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Adenosine-5-diphosphoribose | Ligand Info | |||||
| Structure Description | Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ADP-ribose at pH 9 (P43 crystal form) | PDB:7TX0 | ||||
| Method | X-ray diffraction | Resolution | 0.84 Å | Mutation | No | [8] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSFL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .AR6 or .AR62 or .AR63 or :3AR6;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:37 or .A:38 or .A:39 or .A:40 or .A:44 or .A:45 or .A:46 or .A:47 or .A:48 or .A:49 or .A:50 or .A:51 or .A:52 or .A:97 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:133 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ALA21
3.265
ASP22
2.686
ILE23
2.107
VAL24
3.054
ASN37
4.339
ALA38
2.503
ALA39
3.046
ASN40
1.993
LYS44
3.092
HIS45
2.518
GLY46
2.888
GLY47
2.156
GLY48
2.699
VAL49
2.026
ALA50
2.465
GLY51
3.721
ALA52
2.909
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 2H-Isoquinolin-1-one | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000332651 | PDB:5RUI | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4YS or .4YS2 or .4YS3 or :34YS;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:25 or .A:48 or .A:49 or .A:52 or .A:130 or .A:131 or .A:156; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-Hydroxybenzoicacid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000332752 | PDB:5RTJ | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PHB or .PHB2 or .PHB3 or :3PHB;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:125 or .A:130 or .A:131 or .A:155 or .A:156; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 7-hydroxycoumarin | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000058111 | PDB:5RT5 | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .07L or .07L2 or .07L3 or :307L;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:55 or .A:130 or .A:156; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Diphenylacetic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000034687 | PDB:5RU1 | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DFA or .DFA2 or .DFA3 or :3DFA;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-(thiazol-2-yl)benzamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000039994 | PDB:5RV0 | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .W6V or .W6V2 or .W6V3 or :3W6V;style chemicals stick;color identity;select .A:133 or .A:134 or .A:135 or .A:136 or .A:137 or .A:157 or .A:159 or .A:160 or .A:163; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-[(CYCLOHEXYLAMINO)CARBONYL]GLYCINE | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000006691828 | PDB:5RSS | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NC3 or .NC32 or .NC33 or :3NC3;style chemicals stick;color identity;select .A:126 or .A:129 or .A:130 or .A:134 or .A:135 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160 or .A:163; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: P-toluenesulfonamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000388056 | PDB:5RTL | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4J8 or .4J82 or .4J83 or :34J8;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:53 or .A:156 or .A:157; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Salicylhydroxamic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000018169763 | PDB:5RTR | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SHA or .SHA2 or .SHA3 or :3SHA;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:125 or .A:156; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: Tetrahydro-pyrimidin-2-ylideneamine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z1954800348 | PDB:5S4C | ||||
| Method | X-ray diffraction | Resolution | 1.01 Å | Mutation | No | [5] |
| PDB Sequence |
MVNSFSGYLK
11 LTDNVYIKNA21 DIVEEAKKVK31 PTVVVNAANV41 YLKHGGGVAG51 ALNKATNNAM 61 QVESDDYIAT71 NGPLKVGGSC81 VLSGHNLAKH91 CLHVVGPNVN101 KGEDIQLLKS 111 AYENFNQHEV121 LLAPLLSAGI131 FGADPIHSLR141 VCVDTVRTNV151 YLAVFDKNLY 161 DKLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .W3J or .W3J2 or .W3J3 or :3W3J;style chemicals stick;color identity;select .A:5 or .A:13 or .A:22 or .A:23 or .A:24 or .A:30 or .A:31 or .A:32 or .A:33 or .A:48 or .A:49 or .A:52 or .A:141 or .A:144 or .A:145 or .A:156 or .A:168 or .A:169; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Carzenide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000001099 | PDB:5RSM | ||||
| Method | X-ray diffraction | Resolution | 1.02 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4SO or .4SO2 or .4SO3 or :34SO;style chemicals stick;color identity;select .A:38 or .A:47 or .A:48 or .A:49 or .A:50 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: SACCHARIN | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000002560357 | PDB:5RSP | ||||
| Method | X-ray diffraction | Resolution | 1.02 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LSA or .LSA2 or .LSA3 or :3LSA;style chemicals stick;color identity;select .A:126 or .A:129 or .A:130 or .A:136 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 4-[(METHYLSULFONYL)AMINO]BENZOIC ACID | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000340465 | PDB:5RSV | ||||
| Method | X-ray diffraction | Resolution | 1.03 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4MB or .4MB2 or .4MB3 or :34MB;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:53 or .A:130 or .A:131 or .A:155 or .A:156 or .A:157; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-Hydroxyhippuric acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000006534965 | PDB:5RTB | ||||
| Method | X-ray diffraction | Resolution | 1.04 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3XH or .3XH2 or .3XH3 or :33XH;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: L-lactic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z1741982441 | PDB:5S4D | ||||
| Method | X-ray diffraction | Resolution | 1.22 Å | Mutation | No | [5] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2OP or .2OP2 or .2OP3 or :32OP;style chemicals stick;color identity;select .A:126 or .A:129 or .A:130 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-(azetidin-3-ylamino)-2-methyl-~{N}-[(1~{R})-1-[3-[5-[[[(3~{R})-oxolan-3-yl]amino]methyl]thiophen-2-yl]phenyl]ethyl]benzamide | Ligand Info | |||||
| Structure Description | SARS-CoV-2 papain-like protease (PLpro) bound to inhibitor XR8-65 | PDB:7LOS | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | No | [9] |
| PDB Sequence |
SEVRTIKVFT
9 TVDNINLHTQ19 VVDMSMTYGQ29 QFGPTYLDGA39 DVTKIKPHNS49 HEGKTFYVLP 59 NDDTLRVEAF69 EYYHTTDPSF79 LGRYMSALNH89 TKKWKYPQVN99 GLTSIKWADN 109 NCYLATALLT119 LQQIELKFNP129 PALQDAYYRA139 RAGEAANFCA149 LILAYCNKTV 159 GELGDVRETM169 SYLFQHANLD179 SCKRVLNVVC189 KTCGQQQTTL199 KGVEAVMYMG 209 TLSYEQFKKG219 VQIPCTCGKQ229 ATKYLVQQES239 PFVMMSAPPA249 QYELKHGTFT 259 CASEYTGNYQ269 CGHYKHITSK279 ETLYCIDGAL289 LTKSSEYKGP299 ITDVFYKENS 309 YTTTIK
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Y97 or .Y972 or .Y973 or :3Y97;style chemicals stick;color identity;select .A:162 or .A:163 or .A:164 or .A:166 or .A:167 or .A:247 or .A:248 or .A:249 or .A:264 or .A:266 or .A:267 or .A:268 or .A:269 or .A:273 or .A:299 or .A:301; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[(1R)-1-(3-{5-[(acetylamino)methyl]thiophen-2-yl}phenyl)ethyl]-5-[(azetidin-3-yl)amino]-2-methylbenzamide | Ligand Info | |||||
| Structure Description | SARS-CoV-2 papain-like protease (PLpro) bound to inhibitor XR8-69 | PDB:7LLZ | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | No | [9] |
| PDB Sequence |
SEVRTIKVFT
9 TVDNINLHTQ19 VVDMSMTYGQ29 QFGPTYLDGA39 DVTKIKPHNS49 HEGKTFYVLP 59 NDDTLRVEAF69 EYYHTTDPSF79 LGRYMSALNH89 TKKWKYPQVN99 GLTSIKWADN 109 NCYLATALLT119 LQQIELKFNP129 PALQDAYYRA139 RAGEAANFCA149 LILAYCNKTV 159 GELGDVRETM169 SYLFQHANLD179 SCKRVLNVVC189 KTCGQQQTTL199 KGVEAVMYMG 209 TLSYEQFKKG219 VQIPCTCGKQ229 ATKYLVQQES239 PFVMMSAPPA249 QYELKHGTFT 259 CASEYTGNYQ269 CGHYKHITSK279 ETLYCIDGAL289 LTKSSEYKGP299 ITDVFYKENS 309 YTTTIK
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Y61 or .Y612 or .Y613 or :3Y61;style chemicals stick;color identity;select .A:157 or .A:162 or .A:163 or .A:164 or .A:167 or .A:247 or .A:248 or .A:264 or .A:266 or .A:267 or .A:268 or .A:269 or .A:270 or .A:273 or .A:301; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Sepantronium | Ligand Info | |||||
| Structure Description | The crystal structure of SARS-CoV-2 papain-like protease in complex with YM155 | PDB:7D7L | ||||
| Method | X-ray diffraction | Resolution | 2.11 Å | Mutation | Yes | [2] |
| PDB Sequence |
TIKVFTTVDN
13 INLHTQVVDM23 SMTYGQQFGP33 TYLDGADVTK43 IKPHNSHEGK53 TFYVLPNDDT 63 LRVEAFEYYH73 TTDPSFLGRY83 MSALNHTKKW93 KYPQVNGLTS103 IKWADNNSYL 113 ATALLTLQQI123 ELKFNPPALQ133 DAYYRARAGE143 AANFCALILA153 YCNKTVGELG 163 DVRETMSYLF173 QHANLDSCKR183 VLNVVCKTCG193 QQQTTLKGVE203 AVMYMGTLSY 213 EQFKKGVQIP223 CTCGKQATKY233 LVQQESPFVM243 MSAPPAQYEL253 KHGTFTCASE 263 YTGNYQCGHY273 KHITSKETLY283 CIDGALLTKS293 SEYKGPITDV303 FYKENSYTTT 313 IK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GXU or .GXU2 or .GXU3 or :3GXU;style chemicals stick;color identity;select .A:69 or .A:70 or .A:73 or .A:74 or .A:75 or .A:128 or .A:164 or .A:175 or .A:208 or .A:246 or .A:247 or .A:248 or .A:264 or .A:266 or .A:267 or .A:268 or .A:273 or .A:301; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5'-O-[(S)-{[(S)-{[(2R,3R,4S)-3,4-Dihydroxypyrrolidin-2-YL]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine | Ligand Info | |||||
| Structure Description | SARS-CoV-2 Macrodomain in complex with ADP-HPD | PDB:6Z6I | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [10] |
| PDB Sequence |
VNSFSGYLKL
216 TDNVYIKNAD226 IVEEAKKVKP236 TVVVNAANVY246 LKHGGGVAGA256 LNKATNNAMQ 266 VESDDYIATN276 GPLKVGGSCV286 LSGHNLAKHC296 LHVVGPNVNK306 GEDIQLLKSA 316 YENFNQHEVL326 LAPLLSAGIF336 GADPIHSLRV346 CVDTVRTNVY356 LAVFDKNLYD 366 KLVSSFLEMK376 SE
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .A1R or .A1R2 or .A1R3 or :3A1R;style chemicals stick;color identity;select .A:225 or .A:226 or .A:227 or .A:228 or .A:229 or .A:242 or .A:243 or .A:244 or .A:248 or .A:249 or .A:250 or .A:251 or .A:252 or .A:253 or .A:254 or .A:256 or .A:329 or .A:330 or .A:331 or .A:332 or .A:333 or .A:334 or .A:335 or .A:336 or .A:337 or .A:358 or .A:359 or .A:360 or .A:364; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ALA225
3.850
ASP226
2.819
ILE227
2.990
VAL228
4.992
GLU229
4.134
ALA242
3.441
ALA243
3.944
ASN244
2.797
LYS248
3.072
HIS249
3.705
GLY250
3.123
GLY251
3.497
GLY252
3.711
VAL253
2.833
ALA254
3.416
|
|||||
| Ligand Name: Adenosine Diphosphate (Hydroxymethyl)pyrrolidine monoalcohol | Ligand Info | |||||
| Structure Description | SARS-CoV-2 Macrodomain in complex with ADP-HPM | PDB:6Z72 | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [10] |
| PDB Sequence |
EVNSFSGYLK
215 LTDNVYIKNA225 DIVEEAKKVK235 PTVVVNAANV245 YLKHGGGVAG255 ALNKATNNAM 265 QVESDDYIAT275 NGPLKVGGSC285 VLSGHNLAKH295 CLHVVGPNVN305 KGEDIQLLKS 315 AYENFNQHEV325 LLAPLLSAGI335 FGADPIHSLR345 VCVDTVRTNV355 YLAVFDKNLY 365 DKLVSSFLEM375 KSEK
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .A3R or .A3R2 or .A3R3 or :3A3R;style chemicals stick;color identity;select .A:225 or .A:226 or .A:227 or .A:228 or .A:242 or .A:243 or .A:244 or .A:248 or .A:249 or .A:250 or .A:251 or .A:252 or .A:253 or .A:254 or .A:256 or .A:329 or .A:330 or .A:331 or .A:332 or .A:333 or .A:334 or .A:335 or .A:336 or .A:337 or .A:358 or .A:359 or .A:360 or .A:364; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ALA225
3.771
ASP226
2.810
ILE227
2.874
VAL228
4.858
ALA242
3.228
ALA243
3.622
ASN244
3.029
LYS248
3.697
HIS249
4.990
GLY250
3.472
GLY251
3.180
GLY252
3.557
VAL253
2.784
ALA254
3.692
|
|||||
| Ligand Name: [(2r,3r,4r,5r)-5-(6-Amino-9h-Purin-9-Yl)-3-Hydroxy-4-(Phosphonooxy)tetrahydrofuran-2-Yl]methyl [(2r,3s,4r,5r)-3,4,5-Trihydroxytetrahydrofuran-2-Yl]methyl Dihydrogen Diphosphate | Ligand Info | |||||
| Structure Description | Crystal structure of SARS-CoV-2 macrodomain in complex with ADP-ribose-phosphate (ADP-ribose-2'-phosphate, ADPRP) | PDB:7BF5 | ||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | No | [3] |
| PDB Sequence |
HMVNSFSGYL
10 KLTDNVYIKN20 ADIVEEAKKV30 KPTVVVNAAN40 VYLKHGGGVA50 GALNKATNNA 60 MQVESDDYIA70 TNGPLKVGGS80 CVLSGHNLAK90 HCLHVVGPNV100 NKGEDIQLLK 110 SAYENFNQHE120 VLLAPLLSAG130 IFGADPIHSL140 RVCVDTVRTN150 VYLAVFDKNL 160 YDKLVSSFLE170 M
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .A2R or .A2R2 or .A2R3 or :3A2R;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:38 or .A:39 or .A:40 or .A:44 or .A:45 or .A:46 or .A:47 or .A:48 or .A:49 or .A:50 or .A:51 or .A:52 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:133 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ALA21
3.799
ASP22
2.748
ILE23
2.911
VAL24
4.667
ALA38
3.444
ALA39
4.024
ASN40
2.830
LYS44
2.807
HIS45
3.818
GLY46
3.508
GLY47
2.205
GLY48
3.456
VAL49
2.763
ALA50
3.608
GLY51
4.670
|
|||||
| Ligand Name: [(2R)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-2-yl]acetic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000579359572 - (R) and (S) isomers | PDB:5SP2 | ||||
| Method | X-ray diffraction | Resolution | 0.97 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WYG or .WYG2 or .WYG3 or :3WYG;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:47 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: [(2S)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-2-yl]acetic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000579359572 - (R) and (S) isomers | PDB:5SP2 | ||||
| Method | X-ray diffraction | Resolution | 0.97 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .S3E or .S3E2 or .S3E3 or :3S3E;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:47 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:132 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Quinoline-3-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000265642 | PDB:5RVH | ||||
| Method | X-ray diffraction | Resolution | 0.98 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Q3C or .Q3C2 or .Q3C3 or :3Q3C;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:25 or .A:48 or .A:49 or .A:52 or .A:125 or .A:130 or .A:131 or .A:156; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (1R,5R)-N-methyl-N-(1H-pyrazol-4-yl)bicyclo[3.1.0]hexane-1-carboxamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000933940912 | PDB:5RVC | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .W7V or .W7V2 or .W7V3 or :3W7V;style chemicals stick;color identity;select .A:69 or .A:70 or .A:71 or .A:72 or .A:73; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2,6-Dichlorophenoxy)acetic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000123600 | PDB:5RUH | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KNL or .KNL2 or .KNL3 or :3KNL;style chemicals stick;color identity;select .A:126 or .A:129 or .A:130 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (4-Oxo-3,4-dihydrophthalazin-1-yl)acetic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000008652361 | PDB:5RT2 | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5OF or .5OF2 or .5OF3 or :35OF;style chemicals stick;color identity;select .A:38 or .A:48 or .A:49 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160 or .A:164; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (s)-Atrolactic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000161958 | PDB:5RUT | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .APG or .APG2 or .APG3 or :3APG;style chemicals stick;color identity;select .A:23 or .A:48 or .A:49 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1,2-Benzisoxazol-3-amine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000161908 | PDB:5RT8 | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HLR or .HLR2 or .HLR3 or :3HLR;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:125 or .A:156; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1,3-Benzodioxole-4-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000332540 | PDB:5RTA | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Q6T or .Q6T2 or .Q6T3 or :3Q6T;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:154 or .A:155 or .A:156; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-Aminoisoquinoline | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000154817 | PDB:5RU8 | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1SQ or .1SQ2 or .1SQ3 or :31SQ;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:53 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:154 or .A:155 or .A:156; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-Methyl-5-phenyl-1H-pyrazole-4-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000159056 | PDB:5RTU | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1FF or .1FF2 or .1FF3 or :31FF;style chemicals stick;color identity;select .A:126 or .A:129 or .A:130 or .A:131 or .A:134 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160 or .A:164; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-methyl-N-[(2S)-3-methyl-2-(7H-purin-6-ylamino)butyl]cyclobutane-1-carboxamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5551426009 - (S) isomer | PDB:7FRB | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [12] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WXT or .WXT2 or .WXT3 or :3WXT;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:51 or .A:52 or .A:55 or .A:125 or .A:126 or .A:154 or .A:155 or .A:156; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-Naphthoxyacetic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000038389 | PDB:5RUG | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NOA or .NOA2 or .NOA3 or :3NOA;style chemicals stick;color identity;select .A:38 or .A:47 or .A:48 or .A:49 or .A:50 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160 or .A:164; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1H-Benzimidazole-2-methanol | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000158650 | PDB:5RSR | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XIY or .XIY2 or .XIY3 or :3XIY;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:55 or .A:125 or .A:156; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1H-Indazol-3-amine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000003954002 | PDB:5RV7 | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JNZ or .JNZ2 or .JNZ3 or :3JNZ;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:130 or .A:154 or .A:155 or .A:156 or .A:157; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1H-Indole-4-carboxamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000032199226 | PDB:5RUQ | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .W6D or .W6D2 or .W6D3 or :3W6D;style chemicals stick;color identity;select .A:117 or .A:120 or .A:148 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2,3-dihydro-1H-indene-2-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000337835 | PDB:5RSW | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6FZ or .6FZ2 or .6FZ3 or :36FZ;style chemicals stick;color identity;select .A:38 or .A:47 or .A:48 or .A:49 or .A:50 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2,3-Dihydrobenzofuran-5-Carboxylic Acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000039810 | PDB:5RT1 | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3A9 or .3A92 or .3A93 or :33A9;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:47 or .A:48 or .A:49 or .A:52 or .A:125 or .A:130 or .A:131 or .A:154 or .A:155 or .A:156; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2,5-Dimethylpyrimidin-4-amine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000003591110 | PDB:5RU7 | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PYD or .PYD2 or .PYD3 or :3PYD;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:154 or .A:155 or .A:156; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 2,6-Dichlorophenylacetic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000388514 | PDB:5RU0 | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2CL or .2CL2 or .2CL3 or :32CL;style chemicals stick;color identity;select .A:38 or .A:48 or .A:49 or .A:125 or .A:126 or .A:127 or .A:129 or .A:130 or .A:131 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160 or .A:164; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 2-(3,5-Dichlorophenyl)acetic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000033986325 | PDB:5RUA | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3EU or .3EU2 or .3EU3 or :33EU;style chemicals stick;color identity;select .A:38 or .A:48 or .A:49 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 2-Amino-3H-quinazolin-4-one | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000013514509 | PDB:5RTN | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .AQO or .AQO2 or .AQO3 or :3AQO;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:25 or .A:48 or .A:49 or .A:52 or .A:125 or .A:130 or .A:154 or .A:155 or .A:156; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-Amino-4,6-dimethylpyrimidine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000163774 | PDB:5RUL | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5ZE or .5ZE2 or .5ZE3 or :35ZE;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:47 or .A:48 or .A:49 or .A:52 or .A:125 or .A:131 or .A:156; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-Amino-4-chlorobenzothiazole | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000008615114 | PDB:5RUD | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2D0 or .2D02 or .2D03 or :32D0;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:25 or .A:48 or .A:49 or .A:52 or .A:125 or .A:130 or .A:131 or .A:156; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-Amino-6-chlorobenzothiazole | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000016989831 | PDB:5RUF | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .54T or .54T2 or .54T3 or :354T;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:25 or .A:48 or .A:49 or .A:52 or .A:130 or .A:131 or .A:156; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-Amino-6-fluorobenzothiazole | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000017744334 | PDB:5RUR | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FBB or .FBB2 or .FBB3 or :3FBB;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:25 or .A:48 or .A:49 or .A:52 or .A:125 or .A:130 or .A:131 or .A:156; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-cyclohexyl-N-{(2S)-1-[(7H-purin-6-yl)amino]butan-2-yl}acetamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with PTERA_A26A - (S) isomer | PDB:7FR4 | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [13] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WWN or .WWN2 or .WWN3 or :3WWN;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160 or .A:164; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-hydroxy-N-propyl-3H-imidazo[4,5-b]pyridine-7-carboxamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2890189003 | PDB:7FR5 | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [14] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WWT or .WWT2 or .WWT3 or :3WWT;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-Hydroxyphenylacetic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000164777 | PDB:5RTW | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OHP or .OHP2 or .OHP3 or :3OHP;style chemicals stick;color identity;select .A:48 or .A:49 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:132 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-Methyl-1,3-thiazole-5-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000001688638 | PDB:5RU4 | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6V9 or .6V92 or .6V93 or :36V9;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:156; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3,4-Dichlorophenylacetic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000156509 | PDB:5RT6 | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .05R or .05R2 or .05R3 or :305R;style chemicals stick;color identity;select .A:38 or .A:48 or .A:49 or .A:50 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3,5-Dichlorobenzenesulfonamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000090873 | PDB:5RTX | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6OT or .6OT2 or .6OT3 or :36OT;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:130 or .A:156 or .A:157; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-(1-methyl-1H-indol-3-yl)propanoic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000873830 | PDB:5RTT | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NMI or .NMI2 or .NMI3 or :3NMI;style chemicals stick;color identity;select .A:38 or .A:47 or .A:48 or .A:49 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-(1H-benzimidazol-1-yl)propanoic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000194295 | PDB:5RUN | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EXB or .EXB2 or .EXB3 or :3EXB;style chemicals stick;color identity;select .A:49 or .A:126 or .A:129 or .A:130 or .A:131 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160 or .A:164; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-(3-Oxo-3,4-dihydroquinoxalin-2-yl)propanoic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000008861082 | PDB:5RUM | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .52F or .52F2 or .52F3 or :352F;style chemicals stick;color identity;select .A:49 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160 or .A:164; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-Aminoisonicotinic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000165882 | PDB:5RU9 | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4SV or .4SV2 or .4SV3 or :34SV;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:154 or .A:155 or .A:156; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-Aminoquinoline | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000039224 | PDB:5RV4 | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4FS or .4FS2 or .4FS3 or :34FS;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:125 or .A:131 or .A:156; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-Chlorobenzoic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000156863 | PDB:5RTH | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3BZ or .3BZ2 or .3BZ3 or :33BZ;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:47 or .A:48 or .A:49 or .A:52 or .A:125 or .A:130 or .A:131 or .A:155 or .A:156; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-cyclohexyl-N-{(2R)-2-[(1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]butyl}propanamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with PTERA_A05 - (R) isomer | PDB:7FRC | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [15] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WXX or .WXX2 or .WXX3 or :3WXX;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:38 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ALA21
4.503
ASP22
3.809
ILE23
3.378
VAL24
4.698
ALA38
2.778
GLY48
3.085
VAL49
2.331
ALA52
4.212
PRO125
2.407
LEU126
2.684
LEU127
3.912
|
|||||
| Ligand Name: 3-cyclohexyl-N-{(2S)-1-[(9H-purin-6-yl)amino]butan-2-yl}propanamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with PTERA_A01A - (S) isomer | PDB:7FR3 | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [16] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WWH or .WWH2 or .WWH3 or :3WWH;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160 or .A:164; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 3-Fluoro-4-hydroxybenzoic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000404062 | PDB:5RTZ | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FHB or .FHB2 or .FHB3 or :3FHB;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:47 or .A:48 or .A:49 or .A:52 or .A:125 or .A:130 or .A:131 or .A:154 or .A:155 or .A:156; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-Hydroxy-2-methylbenzoic Acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000001698894 | PDB:5RTV | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PF0 or .PF02 or .PF03 or :3PF0;style chemicals stick;color identity;select .A:49 or .A:125 or .A:126 or .A:129 or .A:130 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160 or .A:164; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-hydroxy-2-methylquinolin-4(1H)-one | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000016343276 | PDB:5RVA | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HQD or .HQD2 or .HQD3 or :3HQD;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:25 or .A:48 or .A:49 or .A:52 or .A:55 or .A:125 or .A:156; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-oxo-3,4-dihydro-2H-1,4-benzothiazine-7-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000098208711 | PDB:5RU5 | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BXW or .BXW2 or .BXW3 or :3BXW;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:25 or .A:48 or .A:49 or .A:52 or .A:125 or .A:130 or .A:131 or .A:156; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-phenyl-N-{(2S)-1-[(7H-purin-6-yl)amino]butan-2-yl}propanamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with PTERA_A25A - (S) isomer | PDB:7FRD | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [17] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WY6 or .WY62 or .WY63 or :3WY6;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160 or .A:164; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-{[(3-Methyl-1,2,4-oxadiazol-5-yl)methyl]carbamoyl}benzoic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000045014941 | PDB:5RUW | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .W6M or .W6M2 or .W6M3 or :3W6M;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:51 or .A:52 or .A:53 or .A:55 or .A:56 or .A:125 or .A:130 or .A:131 or .A:156; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-(1H-imidazol-2-yl)pyridine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000013283576 | PDB:5RTE | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4FL or .4FL2 or .4FL3 or :34FL;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:25 or .A:48 or .A:49 or .A:52 or .A:55 or .A:125 or .A:130 or .A:131 or .A:156; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-(1H-pyrazol-5-yl)piperidine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000019685960 | PDB:5RUZ | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .W6S or .W6S2 or .W6S3 or :3W6S;style chemicals stick;color identity;select .A:68 or .A:71 or .A:72 or .A:81; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-(5-azaspiro[2.5]octan-5-yl)-7H-pyrrolo[2,3-d]pyrimidine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000274438208 | PDB:5RSH | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .W5G or .W5G2 or .W5G3 or :3W5G;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-Chloro-1H-indole-2-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000001683100 | PDB:5RUO | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .W6A or .W6A2 or .W6A3 or :3W6A;style chemicals stick;color identity;select .A:38 or .A:47 or .A:48 or .A:49 or .A:50 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:154 or .A:155 or .A:156 or .A:157; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-Hydroxybenzamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000157088 | PDB:5RTY | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HBD or .HBD2 or .HBD3 or :3HBD;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:130 or .A:131 or .A:156; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-tert-Butylcatechol | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000388150 | PDB:5RV9 | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EKZ or .EKZ2 or .EKZ3 or :3EKZ;style chemicals stick;color identity;select .A:68 or .A:72 or .A:75 or .A:80 or .A:81 or .A:82 or .A:83; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-[(2R)-2-cyclobutylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000263980802 | PDB:5RVD | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .W7Y or .W7Y2 or .W7Y3 or :3W7Y;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:132 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160 or .A:164; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-[(3R)-3-fluoropiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000336438345 | PDB:5RSE | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .W5P or .W5P2 or .W5P3 or :3W5P;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-Bromo-6-methylpyridin-2-amine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000019015078 | PDB:5RTQ | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4JO or .4JO2 or .4JO3 or :34JO;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:47 or .A:48 or .A:49 or .A:52 or .A:130 or .A:131 or .A:156; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-Hydroxynicotinic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000332673 | PDB:5RST | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5HN or .5HN2 or .5HN3 or :35HN;style chemicals stick;color identity;select .A:48 or .A:49 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:132 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-Methyl-3-phenylisoxazole-4-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000158490 | PDB:5RSQ | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MOK or .MOK2 or .MOK3 or :3MOK;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 5-Phenylnicotinic Acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000159004 | PDB:5RTS | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0LO or .0LO2 or .0LO3 or :30LO;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:25 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 6,7-dihydro-5H-cyclopenta[d][1,2,4]triazolo[1,5-a]pyrimidin-8-amine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000007636250 | PDB:5RS9 | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .W4V or .W4V2 or .W4V3 or :3W4V;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:55 or .A:130 or .A:156; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 6-(azepane-1-carbonyl)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z431872694 | PDB:7FR7 | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [18] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WXB or .WXB2 or .WXB3 or :3WXB;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:25 or .A:48 or .A:49 or .A:51 or .A:52 or .A:53 or .A:55 or .A:156; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 6-(azepane-1-sulfonyl)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z1343520564 | PDB:7FRA | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [19] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WXO or .WXO2 or .WXO3 or :3WXO;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:25 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160 or .A:164; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 6-Methyl-1H-indole-2-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000002582714 | PDB:5RT0 | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4BL or .4BL2 or .4BL3 or :34BL;style chemicals stick;color identity;select .A:7 or .A:8 or .A:19 or .A:20 or .A:21 or .A:158; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 6-Methylnicotinamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000039575 | PDB:5RV8 | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8EJ or .8EJ2 or .8EJ3 or :38EJ;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:55 or .A:125 or .A:156; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 6-[(1s,4s)-2-Azabicyclo[2.2.2]octan-2-yl]-5-chloropyrimidin-4-amine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000365052868 | PDB:5RSL | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .W51 or .W512 or .W513 or :3W51;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 7-Azaindole | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000015442276 | PDB:5RT7 | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GVH or .GVH2 or .GVH3 or :3GVH;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:154 or .A:155 or .A:156; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 7-Methyl-7h-pyrrolo[2,3-d]pyrimidin-4-amine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000001674697 | PDB:5RSB | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .W4S or .W4S2 or .W4S3 or :3W4S;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:154 or .A:155 or .A:156; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 9-Methyl-9H-purine-2,6-diamine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000026180281 | PDB:5RSF | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .W5M or .W5M2 or .W5M3 or :3W5M;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:125 or .A:130 or .A:131 or .A:154 or .A:155 or .A:156; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Benzofuro[3,2-D]pyrimidin-4(3H)-one | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000008578948 | PDB:5RV5 | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JG8 or .JG82 or .JG83 or :3JG8;style chemicals stick;color identity;select .A:125 or .A:126 or .A:129 or .A:130 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Homovanillic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000388262 | PDB:5RSX | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YTX or .YTX2 or .YTX3 or :3YTX;style chemicals stick;color identity;select .A:38 or .A:47 or .A:48 or .A:49 or .A:50 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Isoxanthopterin | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000014419577 | PDB:5RVB | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7PD or .7PD2 or .7PD3 or :37PD;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:130 or .A:154 or .A:155 or .A:156; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-(1-methylcyclopropyl)-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidine-6-sulfonamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z1367095370 | PDB:7FR9 | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [20] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WXK or .WXK2 or .WXK3 or :3WXK;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:25 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160 or .A:164; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-Phthaloylglycine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000064576 | PDB:5RSN | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .51X or .51X2 or .51X3 or :351X;style chemicals stick;color identity;select .A:49 or .A:126 or .A:129 or .A:130 or .A:131 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Oxanilic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000001679336 | PDB:5RTP | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .AOT or .AOT2 or .AOT3 or :3AOT;style chemicals stick;color identity;select .A:125 or .A:126 or .A:129 or .A:130 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Oxindole | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000002020050 | PDB:5RUX | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .W6P or .W6P2 or .W6P3 or :3W6P;style chemicals stick;color identity;select .A:130 or .A:134 or .A:135 or .A:136 or .A:157 or .A:159 or .A:160 or .A:163; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Phenoxyacetic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000331715 | PDB:5RU2 | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .06Y or .06Y2 or .06Y3 or :306Y;style chemicals stick;color identity;select .A:126 or .A:129 or .A:130 or .A:131 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Piperonylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000158540 | PDB:5RV6 | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0HN or .0HN2 or .0HN3 or :30HN;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:125 or .A:129 or .A:130 or .A:131 or .A:156; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Quinazolin-4-amine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000331945 | PDB:5RSD | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1LQ or .1LQ2 or .1LQ3 or :31LQ;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:25 or .A:48 or .A:49 or .A:52 or .A:130 or .A:131 or .A:156; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: SARS-CoV-2 nsp3-IN-2 | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000263392672 | PDB:5RSG | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .W5J or .W5J2 or .W5J3 or :3W5J;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Sesamol | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000164504 | PDB:5RTK | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BZX or .BZX2 or .BZX3 or :3BZX;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:125 or .A:130 or .A:131 or .A:156; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Trifluoroacetic Acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000251609 | PDB:5RV1 | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TFA or .TFA2 or .TFA3 or :3TFA;style chemicals stick;color identity;select .A:126 or .A:129 or .A:130 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160 or .A:164; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: [3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000004976927 | PDB:5RUP | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .04R or .04R2 or .04R3 or :304R;style chemicals stick;color identity;select .A:126 or .A:129 or .A:130 or .A:134 or .A:135 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: {[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl]sulfanyl}acetic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000736709772 | PDB:5RVE | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .W8A or .W8A2 or .W8A3 or :3W8A;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:38 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-(5-bromo-1H-indol-3-yl)acetic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000404314 | PDB:5RUJ | ||||
| Method | X-ray diffraction | Resolution | 1.01 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2SX or .2SX2 or .2SX3 or :32SX;style chemicals stick;color identity;select .A:38 or .A:48 or .A:49 or .A:50 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-(5-Chloro-1,3-benzothiazol-2-yl)propanoic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000004219237 | PDB:5RTI | ||||
| Method | X-ray diffraction | Resolution | 1.01 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6U6 or .6U62 or .6U63 or :36U6;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 3-Hydroxyphenylacetic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000395673 | PDB:5RTG | ||||
| Method | X-ray diffraction | Resolution | 1.01 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3HP or .3HP2 or .3HP3 or :33HP;style chemicals stick;color identity;select .A:38 or .A:48 or .A:49 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160 or .A:164; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-oxazonane | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000374420934 | PDB:5RSI | ||||
| Method | X-ray diffraction | Resolution | 1.01 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .W5D or .W5D2 or .W5D3 or :3W5D;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-Methylsalicylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000388280 | PDB:5RT9 | ||||
| Method | X-ray diffraction | Resolution | 1.01 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .54G or .54G2 or .54G3 or :354G;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:53 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:154 or .A:155 or .A:156; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 7-(furan-2-ylmethyl)-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000003888754 | PDB:5RSC | ||||
| Method | X-ray diffraction | Resolution | 1.01 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .W5S or .W5S2 or .W5S3 or :3W5S;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:25 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000438614 | PDB:5RUU | ||||
| Method | X-ray diffraction | Resolution | 1.01 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .W6G or .W6G2 or .W6G3 or :3W6G;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:25 or .A:48 or .A:49 or .A:52 or .A:125 or .A:130 or .A:131 or .A:154 or .A:156 or .A:157; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-benzylpyrazine-2-carboxamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000311783 | PDB:5RV2 | ||||
| Method | X-ray diffraction | Resolution | 1.01 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .W7S or .W7S2 or .W7S3 or :3W7S;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:125 or .A:129 or .A:130 or .A:131 or .A:136 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: [(2S,6R)-6-methyl-4-(9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]methanol | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000450476923 - (S,R) isomer | PDB:5SP3 | ||||
| Method | X-ray diffraction | Resolution | 1.01 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WYJ or .WYJ2 or .WYJ3 or :3WYJ;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:47 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ALA21
3.588
ASP22
2.338
ILE23
2.347
VAL24
3.454
GLY47
4.947
GLY48
2.732
VAL49
2.451
ALA52
2.469
PRO125
2.933
LEU126
2.766
LEU127
4.999
|
|||||
| Ligand Name: 1-Phenyl-1H-pyrazole-4-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000004218283 | PDB:5RSZ | ||||
| Method | X-ray diffraction | Resolution | 1.02 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZZA or .ZZA2 or .ZZA3 or :3ZZA;style chemicals stick;color identity;select .A:126 or .A:129 or .A:130 or .A:134 or .A:135 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-Methoxyindole-3-acetic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000057162 | PDB:5RV3 | ||||
| Method | X-ray diffraction | Resolution | 1.02 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MYI or .MYI2 or .MYI3 or :3MYI;style chemicals stick;color identity;select .A:38 or .A:47 or .A:48 or .A:49 or .A:50 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Procodazole | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000051581 | PDB:5RT4 | ||||
| Method | X-ray diffraction | Resolution | 1.02 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4BX or .4BX2 or .4BX3 or :34BX;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:47 or .A:48 or .A:49 or .A:52 or .A:55 or .A:125 or .A:156; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-(methylamino)-N-(4-methylpyridin-2-yl)acetamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z927746322 | PDB:5S2P | ||||
| Method | X-ray diffraction | Resolution | 1.03 Å | Mutation | No | [5] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .W04 or .W042 or .W043 or :3W04;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:125 or .A:154 or .A:155 or .A:156; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-[[methyl(pyrido[2,3-b]pyrazin-6-yl)amino]methyl]-7H-[1,2,4]triazolo[4,3-a]pyrazin-8-one | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC001472868186 | PDB:5SP1 | ||||
| Method | X-ray diffraction | Resolution | 1.03 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WYA or .WYA2 or .WYA3 or :3WYA;style chemicals stick;color identity;select .A:125 or .A:126 or .A:128 or .A:129 or .A:130 or .A:133 or .A:134 or .A:135 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:159 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 4-Acetamidobenzoic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000000226 | PDB:5RSO | ||||
| Method | X-ray diffraction | Resolution | 1.03 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TYZ or .TYZ2 or .TYZ3 or :3TYZ;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:154 or .A:155 or .A:156; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: Amitrole | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z56866006 | PDB:5S49 | ||||
| Method | X-ray diffraction | Resolution | 1.03 Å | Mutation | No | [5] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSFL
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3TR or .3TR2 or .3TR3 or :33TR;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:125 or .A:154 or .A:155 or .A:156; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: (5R)-5-amino-5,6,7,8-tetrahydronaphthalen-1-ol | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with PB1827975385 | PDB:5S20 | ||||
| Method | X-ray diffraction | Resolution | 1.04 Å | Mutation | No | [5] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSFL
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WRD or .WRD2 or .WRD3 or :3WRD;style chemicals stick;color identity;select .A:5 or .A:6 or .A:30 or .A:31 or .A:32 or .A:33 or .A:121; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 1-[(5S,8R)-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[b]pyridin-10-yl]ethan-1-one | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with POB0103 | PDB:5S3S | ||||
| Method | X-ray diffraction | Resolution | 1.04 Å | Mutation | No | [5] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSFL
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .W27 or .W272 or .W273 or :3W27;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:125 or .A:154 or .A:155 or .A:156; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 2-Hydroxy-5-(methylsulfanyl)benzoic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000004787230 | PDB:5RSY | ||||
| Method | X-ray diffraction | Resolution | 1.04 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3R6 or .3R62 or .3R63 or :33R6;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:25 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:154 or .A:155 or .A:156 or .A:157; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 3-Hydroxypicolinic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000157108 | PDB:5RTD | ||||
| Method | X-ray diffraction | Resolution | 1.04 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MHW or .MHW2 or .MHW3 or :3MHW;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:129 or .A:130 or .A:154 or .A:155 or .A:156 or .A:157; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: (1R,2R)-1-(4-carbamamidobenzamido)-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894417 - (R,R) and (S,S) isomers | PDB:5SPA | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RYC or .RYC2 or .RYC3 or :3RYC;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:25 or .A:38 or .A:47 or .A:48 or .A:49 or .A:50 or .A:52 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ASP22
2.144
ILE23
2.806
VAL24
2.864
GLU25
4.508
ALA38
2.650
GLY47
4.934
GLY48
2.454
VAL49
2.449
ALA50
4.888
ALA52
2.484
PRO125
2.720
LEU126
2.336
|
|||||
| Ligand Name: (1R,2R)-1-({6-[(cyclopropylmethyl)amino]pyridine-3-carbonyl}amino)-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894390 - (R,R) and (S,S) isomers | PDB:5SQB | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QO3 or .QO32 or .QO33 or :3QO3;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:25 or .A:38 or .A:47 or .A:48 or .A:49 or .A:50 or .A:52 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ALA21
4.984
ASP22
1.828
ILE23
2.409
VAL24
2.790
GLU25
4.621
ALA38
2.467
GLY47
4.785
GLY48
2.405
VAL49
2.702
ALA50
4.717
ALA52
2.451
PRO125
3.087
|
|||||
| Ligand Name: (1R,2R)-1-[2-amino-4-(cyclopropylcarbamamido)benzamido]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5183357278 - (R,R) and (S,S) isomers | PDB:5SQX | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QWX or .QWX2 or .QWX3 or :3QWX;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:25 or .A:28 or .A:38 or .A:47 or .A:48 or .A:49 or .A:50 or .A:52 or .A:55 or .A:56 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ASP22
1.839
ILE23
3.110
VAL24
2.469
GLU25
3.146
LYS28
4.196
ALA38
2.441
GLY47
4.450
GLY48
2.466
VAL49
2.587
ALA50
4.596
ALA52
2.349
LYS55
4.370
ALA56
4.753
|
|||||
| Ligand Name: (1R,2R)-1-[4-(cyclopropylcarbamamido)-2-hydroxybenzamido]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5014193706 - (R,R) and (S,S) isomers | PDB:5SQW | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QW3 or .QW32 or .QW33 or :3QW3;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:25 or .A:28 or .A:38 or .A:47 or .A:48 or .A:49 or .A:50 or .A:52 or .A:55 or .A:56 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP22
1.735
ILE23
2.617
VAL24
2.390
GLU25
3.063
LYS28
4.261
ALA38
2.482
GLY47
4.760
GLY48
2.498
VAL49
2.492
ALA50
4.719
ALA52
2.586
LYS55
4.205
ALA56
4.960
|
|||||
| Ligand Name: (1R,2R)-1-[4-(cyclopropylcarbamamido)benzamido]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4718398539 - (R,R) and (S,S) isomers | PDB:5SPD | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QRU or .QRU2 or .QRU3 or :3QRU;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:25 or .A:38 or .A:47 or .A:48 or .A:49 or .A:50 or .A:52 or .A:55 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP22
1.958
ILE23
2.759
VAL24
2.693
GLU25
4.059
ALA38
2.491
GLY47
4.797
GLY48
2.459
VAL49
2.508
ALA50
4.731
ALA52
2.535
LYS55
4.002
PRO125
2.873
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (1R,2R)-1-{4-[(cyclopropanecarbonyl)amino]benzamido}-2,3-dihydro-1H-indene-2-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4574659604 - (R,R) and (S,S) isomers | PDB:5SPI | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .S2R or .S2R2 or .S2R3 or :3S2R;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:25 or .A:38 or .A:47 or .A:48 or .A:49 or .A:50 or .A:52 or .A:55 or .A:56 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP22
1.814
ILE23
2.601
VAL24
2.651
GLU25
4.121
ALA38
2.362
GLY47
4.603
GLY48
2.573
VAL49
2.512
ALA50
4.426
ALA52
2.445
LYS55
3.830
ALA56
4.833
PRO125
2.595
|
|||||
| Ligand Name: (1R,2R)-1-{[6-(cyclopropylcarbamamido)pyridine-3-carbonyl]amino}-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894430 - (R,R) and (S,S) isomers | PDB:5SQG | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QQI or .QQI2 or .QQI3 or :3QQI;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:25 or .A:28 or .A:38 or .A:47 or .A:48 or .A:49 or .A:50 or .A:52 or .A:55 or .A:56 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ALA21
4.889
ASP22
1.569
ILE23
2.416
VAL24
2.214
GLU25
3.046
LYS28
4.037
ALA38
2.446
GLY47
4.913
GLY48
2.648
VAL49
2.410
ALA50
4.706
ALA52
2.750
LYS55
4.418
ALA56
4.782
|
|||||
| Ligand Name: (1R,2R)-4-hydroxy-1-({5-[(oxan-4-yl)amino]pyrazine-2-carbonyl}amino)-2,3-dihydro-1H-indene-2-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894388 - (R,R) and (S,S) isomers | PDB:5SQC | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QOR or .QOR2 or .QOR3 or :3QOR;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:25 or .A:38 or .A:47 or .A:48 or .A:49 or .A:50 or .A:52 or .A:55 or .A:56 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ALA21
4.997
ASP22
1.894
ILE23
2.562
VAL24
2.290
GLU25
4.610
ALA38
2.477
GLY47
4.783
GLY48
2.484
VAL49
2.825
ALA50
4.791
ALA52
2.641
LYS55
4.548
ALA56
4.542
|
|||||
| Ligand Name: (1R,2R)-4-hydroxy-1-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carbonyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894395 - (R,R) and (S,S) isomers | PDB:5SQA | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QNF or .QNF2 or .QNF3 or :3QNF;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:25 or .A:38 or .A:47 or .A:48 or .A:49 or .A:52 or .A:55 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP22
1.949
ILE23
2.561
VAL24
2.459
GLU25
4.933
ALA38
2.684
GLY47
4.796
GLY48
2.344
VAL49
2.820
ALA52
2.715
LYS55
4.463
PRO125
2.883
LEU126
2.687
|
|||||
| Ligand Name: (1R,2R)-4-hydroxy-1-[(5,6,7,8-tetrahydro-1,8-naphthyridine-3-carbonyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894387 - (R,R) and (S,S) isomers | PDB:5SPC | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QLU or .QLU2 or .QLU3 or :3QLU;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:25 or .A:38 or .A:47 or .A:48 or .A:49 or .A:50 or .A:52 or .A:53 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP22
1.575
ILE23
2.651
VAL24
2.267
GLU25
4.118
ALA38
1.912
GLY47
4.076
GLY48
2.371
VAL49
1.629
ALA50
3.195
ALA52
2.149
LEU53
4.990
PRO125
3.232
LEU126
2.609
|
|||||
| Ligand Name: (1R,2R)-4-hydroxy-1-[4-(methylcarbamamido)benzamido]-2,3-dihydro-1H-indene-2-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5016127255 - (R,R) and (S,S) isomers | PDB:5SQI | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QRI or .QRI2 or .QRI3 or :3QRI;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:25 or .A:38 or .A:47 or .A:48 or .A:49 or .A:50 or .A:52 or .A:55 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP22
1.930
ILE23
2.692
VAL24
2.805
GLU25
4.262
ALA38
2.585
GLY47
4.863
GLY48
2.518
VAL49
2.443
ALA50
4.751
ALA52
2.591
LYS55
4.107
PRO125
2.746
|
|||||
| Ligand Name: (1R,2R)-4-hydroxy-1-[4-(phenylcarbamamido)benzamido]-2,3-dihydro-1H-indene-2-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894404 - (R,R) and (S,S) isomers | PDB:5SPB | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .S09 or .S092 or .S093 or :3S09;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:25 or .A:28 or .A:38 or .A:47 or .A:48 or .A:49 or .A:50 or .A:52 or .A:53 or .A:55 or .A:56 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP22
2.018
ILE23
3.011
VAL24
2.401
GLU25
3.539
LYS28
3.175
ALA38
2.554
GLY47
4.953
GLY48
2.465
VAL49
2.706
ALA50
4.973
ALA52
2.310
LEU53
4.771
LYS55
2.416
ALA56
3.572
|
|||||
| Ligand Name: (1R,2R)-4-hydroxy-1-{4-[(propan-2-yl)carbamamido]benzamido}-2,3-dihydro-1H-indene-2-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894420 - (R,R) and (S,S) isomers | PDB:5SQ9 | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QMO or .QMO2 or .QMO3 or :3QMO;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:25 or .A:28 or .A:38 or .A:47 or .A:48 or .A:49 or .A:50 or .A:52 or .A:55 or .A:56 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP22
1.827
ILE23
2.696
VAL24
2.333
GLU25
3.300
LYS28
4.183
ALA38
2.516
GLY47
4.860
GLY48
2.559
VAL49
2.527
ALA50
4.693
ALA52
2.560
LYS55
4.199
ALA56
3.783
|
|||||
| Ligand Name: (1R,2R)-4-hydroxy-1-{[2-(hydroxymethyl)-1H-benzimidazole-5-carbonyl]amino}-2,3-dihydro-1H-indene-2-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894382 - (R,R) and (S,S) isomers | PDB:5SQD | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QPL or .QPL2 or .QPL3 or :3QPL;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:38 or .A:47 or .A:48 or .A:49 or .A:52 or .A:55 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP22
2.025
ILE23
2.833
VAL24
3.332
ALA38
2.543
GLY47
4.837
GLY48
2.470
VAL49
2.515
ALA52
2.967
LYS55
3.715
PRO125
2.430
LEU126
2.542
|
|||||
| Ligand Name: (1R,2S)-1-[(4-amino-2-hydroxybenzoyl)oxy]-2,3-dihydro-1H-indene-2-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4718398507 - (R,S) isomer | PDB:8ERS | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [21] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WQO or .WQO2 or .WQO3 or :3WQO;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:38 or .A:48 or .A:49 or .A:50 or .A:52 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP22
2.769
ILE23
2.503
VAL24
2.734
ALA38
2.822
GLY48
2.591
VAL49
2.579
ALA50
4.951
ALA52
2.323
PRO125
2.521
LEU126
2.622
LEU127
3.544
|
|||||
| Ligand Name: (1R,2S)-1-[4-(cyclopropylcarbamamido)benzamido]-2,3-dihydro-1H-indene-2-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894407 - (R,S) and (S,S) isomers | PDB:5SQ5 | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QKL or .QKL2 or .QKL3 or :3QKL;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:25 or .A:38 or .A:47 or .A:48 or .A:49 or .A:50 or .A:52 or .A:55 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP22
1.914
ILE23
2.671
VAL24
2.764
GLU25
3.790
ALA38
2.793
GLY47
4.701
GLY48
2.491
VAL49
2.125
ALA50
4.416
ALA52
2.415
LYS55
3.923
PRO125
2.686
LEU126
2.525
|
|||||
| Ligand Name: (1R,2S)-1-[4-(cyclopropylcarbamamido)benzamido]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with EN300-36602160 | PDB:5SR2 | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QYC or .QYC2 or .QYC3 or :3QYC;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:25 or .A:28 or .A:38 or .A:47 or .A:48 or .A:49 or .A:50 or .A:52 or .A:55 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP22
1.984
ILE23
2.576
VAL24
2.828
GLU25
3.836
LYS28
4.906
ALA38
2.981
GLY47
4.907
GLY48
2.723
VAL49
2.196
ALA50
4.548
ALA52
2.588
LYS55
4.040
PRO125
2.679
|
|||||
| Ligand Name: (1R,2S)-1-[4-(methylcarbamamido)benzamido]-2,3-dihydro-1H-indene-2-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4718398515 - (R,S) isomer | PDB:5SPH | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RZR or .RZR2 or .RZR3 or :3RZR;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:25 or .A:38 or .A:47 or .A:48 or .A:49 or .A:50 or .A:52 or .A:55 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP22
1.994
ILE23
2.734
VAL24
2.933
GLU25
4.349
ALA38
2.659
GLY47
4.682
GLY48
2.502
VAL49
2.037
ALA50
4.304
ALA52
2.430
LYS55
3.949
PRO125
2.803
LEU126
2.508
|
|||||
| Ligand Name: (1R,2S)-2-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]cyclohexane-1-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5281440906 - (R,S) and (S,R) isomers | PDB:5SRZ | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [22] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RIZ or .RIZ2 or .RIZ3 or :3RIZ;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (1R,2S)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z3649721459 - (R,S) and (S,R) isomers | PDB:5SR0 | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QY0 or .QY02 or .QY03 or :3QY0;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:132 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (1R,3S)-3-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]cyclopentan-1-ol | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2479779298 - (R,S) and (S,R) isomers | PDB:5SR4 | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QYU or .QYU2 or .QYU3 or :3QYU;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:38 or .A:48 or .A:49 or .A:50 or .A:52 or .A:125 or .A:126 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:133 or .A:154 or .A:155 or .A:156 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ALA21
3.868
ASP22
2.272
ILE23
2.392
VAL24
3.126
ALA38
3.676
GLY48
2.693
VAL49
1.480
ALA50
4.944
ALA52
2.453
PRO125
2.925
LEU126
3.635
|
|||||
| Ligand Name: (1R,3S)-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclopentan-1-ol | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2479782408 - (R,S) isomer | PDB:5SQK | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QS6 or .QS62 or .QS63 or :3QS6;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:132 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (1R,5S,6R)-3-(7H-purin-6-yl)-3-azabicyclo[3.2.2]nonane-6-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with FRESH00004674769 - (R,S,R) isomer | PDB:5SPW | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .S5O or .S5O2 or .S5O3 or :3S5O;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:38 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ALA21
3.431
ASP22
3.443
ILE23
2.347
VAL24
4.454
ALA38
4.864
GLY48
3.345
VAL49
2.354
ALA52
3.174
PRO125
3.048
LEU126
3.297
SER128
4.858
|
|||||
| Ligand Name: (1R,6S,7R)-3-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4914649782 - (R,R,S) and (S,S,R) isomers | PDB:5SR7 | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QZX or .QZX2 or .QZX3 or :3QZX;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:38 or .A:47 or .A:48 or .A:49 or .A:50 or .A:52 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:132 or .A:154 or .A:155 or .A:156 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (1S,2R)-2-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]cyclohexane-1-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5281440906 - (R,S) and (S,R) isomers | PDB:5SRZ | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [22] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RJ9 or .RJ92 or .RJ93 or :3RJ9;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:38 or .A:48 or .A:49 or .A:50 or .A:52 or .A:125 or .A:126 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ALA21
3.909
ASP22
2.139
ILE23
2.383
VAL24
3.248
ALA38
3.445
GLY48
2.747
VAL49
1.724
ALA50
4.966
ALA52
2.694
PRO125
3.071
LEU126
2.689
|
|||||
| Ligand Name: (1S,2R)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z3649721459 - (R,S) and (S,R) isomers | PDB:5SR0 | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QXS or .QXS2 or .QXS3 or :3QXS;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (1S,2S)-1-(4-carbamamidobenzamido)-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894417 - (R,R) and (S,S) isomers | PDB:5SPA | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RY6 or .RY62 or .RY63 or :3RY6;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:25 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:132 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (1S,2S)-1-({6-[(cyclopropylmethyl)amino]pyridine-3-carbonyl}amino)-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894390 - (R,R) and (S,S) isomers | PDB:5SQB | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QOF or .QOF2 or .QOF3 or :3QOF;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:25 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (1S,2S)-1-[2-amino-4-(cyclopropylcarbamamido)benzamido]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5183357278 - (R,R) and (S,S) isomers | PDB:5SQX | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QX5 or .QX52 or .QX53 or :3QX5;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:25 or .A:28 or .A:47 or .A:48 or .A:49 or .A:52 or .A:55 or .A:56 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:132 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP22
1.831
ILE23
3.120
VAL24
2.463
GLU25
3.140
LYS28
4.197
GLY47
3.982
GLY48
2.267
VAL49
2.353
ALA52
2.327
LYS55
4.366
ALA56
4.760
PRO125
2.951
|
|||||
| Ligand Name: (1S,2S)-1-[2-chloro-4-(cyclopropylcarbamamido)benzamido]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894431- (S,S) isomer | PDB:5SQH | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QR6 or .QR62 or .QR63 or :3QR6;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:25 or .A:28 or .A:47 or .A:48 or .A:49 or .A:52 or .A:55 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ALA21
4.947
ASP22
1.623
ILE23
2.690
VAL24
2.454
GLU25
3.410
LYS28
4.904
GLY47
4.998
GLY48
2.484
VAL49
2.376
ALA52
2.251
LYS55
4.153
|
|||||
| Ligand Name: (1S,2S)-1-[4-(cyclopropylcarbamamido)-2-hydroxybenzamido]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5014193706 - (R,R) and (S,S) isomers | PDB:5SQW | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QWC or .QWC2 or .QWC3 or :3QWC;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:25 or .A:28 or .A:48 or .A:49 or .A:52 or .A:55 or .A:56 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:132 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP22
1.732
ILE23
2.619
VAL24
2.387
GLU25
3.066
LYS28
4.264
GLY48
2.489
VAL49
2.390
ALA52
2.582
LYS55
4.203
ALA56
4.961
PRO125
2.833
|
|||||
| Ligand Name: (1S,2S)-1-[4-(cyclopropylcarbamamido)benzamido]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010903509 - (S,S) isomer | PDB:5SP7 | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RVS or .RVS2 or .RVS3 or :3RVS;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:25 or .A:38 or .A:48 or .A:49 or .A:52 or .A:55 or .A:125 or .A:126 or .A:127 or .A:129 or .A:130 or .A:131 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160 or .A:164; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ALA21
4.965
ASP22
1.905
ILE23
2.551
VAL24
3.015
GLU25
4.545
ALA38
4.881
GLY48
2.265
VAL49
2.607
ALA52
2.391
LYS55
4.444
PRO125
2.516
LEU126
2.293
|
|||||
| Ligand Name: (1S,2S)-1-[4-(cyclopropylcarbamamido)benzamido]-2,3-dihydro-1H-indene-2-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894407 - (R,S) and (S,S) isomers | PDB:5SQ5 | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QKX or .QKX2 or .QKX3 or :3QKX;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:25 or .A:48 or .A:49 or .A:52 or .A:55 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (1S,2S)-1-[4-(cyclopropylcarbamamido)benzamido]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4718398539 - (R,R) and (S,S) isomers | PDB:5SPD | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QYJ or .QYJ2 or .QYJ3 or :3QYJ;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:25 or .A:48 or .A:49 or .A:52 or .A:55 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (1S,2S)-1-{4-[(cyclopropanecarbonyl)amino]benzamido}-2,3-dihydro-1H-indene-2-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4574659604 - (R,R) and (S,S) isomers | PDB:5SPI | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .S1X or .S1X2 or .S1X3 or :3S1X;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:25 or .A:38 or .A:48 or .A:49 or .A:52 or .A:55 or .A:56 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP22
1.826
ILE23
2.651
VAL24
2.692
GLU25
4.218
ALA38
4.872
GLY48
2.738
VAL49
2.318
ALA52
2.485
LYS55
3.769
ALA56
4.921
PRO125
2.578
|
|||||
| Ligand Name: (1S,2S)-1-{4-[(methoxycarbonyl)amino]benzamido}-2,3-dihydro-1H-indene-2-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4718398531 - (S,S) isomer | PDB:5SPE | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .S1F or .S1F2 or .S1F3 or :3S1F;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:25 or .A:38 or .A:48 or .A:49 or .A:52 or .A:55 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (1S,2S)-1-{[4-(cyclopropylcarbamamido)-1,3-benzothiazole-7-carbonyl]amino}-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5211314110 - (S,S) isomer | PDB:5SQY | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QWO or .QWO2 or .QWO3 or :3QWO;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:25 or .A:48 or .A:49 or .A:52 or .A:55 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160 or .A:164; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ALA21
2.706
ASP22
1.742
ILE23
1.991
VAL24
2.470
GLU25
4.037
GLY48
3.035
VAL49
2.228
ALA52
2.929
LYS55
4.783
PRO125
3.813
LEU126
3.547
|
|||||
| Ligand Name: (1S,2S)-1-{[6-(cyclopropylcarbamamido)pyridine-3-carbonyl]amino}-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894430 - (R,R) and (S,S) isomers | PDB:5SQG | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QQR or .QQR2 or .QQR3 or :3QQR;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:25 or .A:28 or .A:48 or .A:49 or .A:52 or .A:55 or .A:56 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ALA21
4.892
ASP22
1.561
ILE23
2.413
VAL24
2.206
GLU25
3.035
LYS28
4.030
GLY48
2.580
VAL49
2.414
ALA52
2.736
LYS55
4.411
ALA56
4.813
|
|||||
| Ligand Name: (1S,2S)-4-hydroxy-1-({5-[(oxan-4-yl)amino]pyrazine-2-carbonyl}amino)-2,3-dihydro-1H-indene-2-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894388 - (R,R) and (S,S) isomers | PDB:5SQC | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QP9 or .QP92 or .QP93 or :3QP9;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:25 or .A:48 or .A:49 or .A:52 or .A:55 or .A:56 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (1S,2S)-4-hydroxy-1-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carbonyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894395 - (R,R) and (S,S) isomers | PDB:5SQA | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QNV or .QNV2 or .QNV3 or :3QNV;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:25 or .A:48 or .A:49 or .A:52 or .A:55 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:132 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (1S,2S)-4-hydroxy-1-[(5,6,7,8-tetrahydro-1,8-naphthyridine-3-carbonyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894387 - (R,R) and (S,S) isomers | PDB:5SPC | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QLF or .QLF2 or .QLF3 or :3QLF;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:25 or .A:48 or .A:49 or .A:52 or .A:53 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (1S,2S)-4-hydroxy-1-[4-(methylcarbamamido)benzamido]-2,3-dihydro-1H-indene-2-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5016127255 - (R,R) and (S,S) isomers | PDB:5SQI | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QRC or .QRC2 or .QRC3 or :3QRC;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:25 or .A:48 or .A:49 or .A:52 or .A:55 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:132 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (1S,2S)-4-hydroxy-1-[4-(phenylcarbamamido)benzamido]-2,3-dihydro-1H-indene-2-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894404 - (R,R) and (S,S) isomers | PDB:5SPB | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .S0T or .S0T2 or .S0T3 or :3S0T;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:25 or .A:28 or .A:48 or .A:49 or .A:52 or .A:53 or .A:55 or .A:56 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:132 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP22
2.010
ILE23
3.033
VAL24
2.381
GLU25
3.541
LYS28
3.174
GLY48
2.408
VAL49
2.506
ALA52
2.341
LEU53
4.764
LYS55
2.417
ALA56
3.572
PRO125
3.008
|
|||||
| Ligand Name: (1S,2S)-4-hydroxy-1-{4-[(1H-imidazol-1-yl)amino]benzamido}-2,3-dihydro-1H-indene-2-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894392- (S,S) isomer | PDB:5SQE | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QR0 or .QR02 or .QR03 or :3QR0;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:55 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (1S,2S)-4-hydroxy-1-{4-[(propan-2-yl)carbamamido]benzamido}-2,3-dihydro-1H-indene-2-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894420 - (R,R) and (S,S) isomers | PDB:5SQ9 | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QN0 or .QN02 or .QN03 or :3QN0;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:25 or .A:28 or .A:48 or .A:49 or .A:52 or .A:55 or .A:56 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:132 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP22
1.828
ILE23
2.695
VAL24
2.250
GLU25
3.330
LYS28
4.172
GLY48
2.463
VAL49
2.546
ALA52
2.552
LYS55
4.201
ALA56
3.890
PRO125
2.875
|
|||||
| Ligand Name: (1S,2S)-4-hydroxy-1-{4-[(pyridin-3-yl)amino]benzamido}-2,3-dihydro-1H-indene-2-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894399 - (S,S) isomer | PDB:5SQV | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QVX or .QVX2 or .QVX3 or :3QVX;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:25 or .A:48 or .A:49 or .A:52 or .A:53 or .A:55 or .A:56 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP22
2.133
ILE23
2.858
VAL24
2.123
GLU25
4.767
GLY48
2.502
VAL49
2.743
ALA52
2.313
LEU53
4.899
LYS55
2.678
ALA56
4.455
PRO125
3.194
|
|||||
| Ligand Name: (1S,2S)-4-hydroxy-1-{[2-(hydroxymethyl)-1H-benzimidazole-5-carbonyl]amino}-2,3-dihydro-1H-indene-2-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894382 - (R,R) and (S,S) isomers | PDB:5SQD | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QPX or .QPX2 or .QPX3 or :3QPX;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:55 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (1S,3R)-3-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]cyclopentan-1-ol | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2479779298 - (R,S) and (S,R) isomers | PDB:5SR4 | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QYO or .QYO2 or .QYO3 or :3QYO;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (1S,6R,7S)-3-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4914649782 - (R,R,S) and (S,S,R) isomers | PDB:5SR7 | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QZO or .QZO2 or .QZO3 or :3QZO;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:38 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2R)-2-{[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]methyl}-1lambda~6~-thietane-1,1-dione | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5265454473 - (R) isomer | PDB:5SR5 | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QZ6 or .QZ62 or .QZ63 or :3QZ6;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:47 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2R)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-N-(methanesulfonyl)morpholine-2-carboxamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5373433775 - (R) isomer | PDB:5SRK | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [23] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .R9U or .R9U2 or .R9U3 or :3R9U;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:38 or .A:48 or .A:49 or .A:50 or .A:52 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:133 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ALA21
3.980
ASP22
2.208
ILE23
2.471
VAL24
3.104
ALA38
2.657
GLY48
3.040
VAL49
2.287
ALA50
3.963
ALA52
2.598
PRO125
3.548
LEU126
3.775
LEU127
3.859
|
|||||
| Ligand Name: (2R)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholine-2-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5372052920 - (R) isomer | PDB:5SRA | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .R0L or .R0L2 or .R0L3 or :3R0L;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:38 or .A:47 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:132 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ALA21
3.941
ASP22
2.373
ILE23
2.691
VAL24
3.472
ALA38
4.400
GLY47
4.921
GLY48
2.595
VAL49
2.157
ALA52
2.569
PRO125
2.777
LEU126
3.768
|
|||||
| Ligand Name: (2R)-[(3R)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)piperidin-3-yl](hydroxy)acetic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5198562500 - (R,R) and (R,S) isomers | PDB:5SRC | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [24] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QIO or .QIO2 or .QIO3 or :3QIO;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:38 or .A:47 or .A:48 or .A:49 or .A:50 or .A:52 or .A:125 or .A:126 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:133 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ALA21
3.981
ASP22
2.454
ILE23
2.739
VAL24
3.598
ALA38
2.669
GLY47
4.393
GLY48
2.145
VAL49
1.723
ALA50
4.202
ALA52
2.733
PRO125
2.853
LEU126
3.316
|
|||||
| Ligand Name: (2R,3S)-1-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-sulfonyl)-2-methylpiperidine-3-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with REAL300016493575 - (R,S) isomer | PDB:5SQR | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QUC or .QUC2 or .QUC3 or :3QUC;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:47 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:132 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2S)-[(3R)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)piperidin-3-yl](hydroxy)acetic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5198562500 - (R,R) and (R,S) isomers | PDB:5SRC | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [24] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QIR or .QIR2 or .QIR3 or :3QIR;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:38 or .A:47 or .A:48 or .A:49 or .A:50 or .A:52 or .A:124 or .A:125 or .A:126 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ALA21
4.019
ASP22
2.457
ILE23
2.724
VAL24
3.575
ALA38
4.066
GLY47
4.825
GLY48
2.536
VAL49
1.728
ALA50
4.579
ALA52
2.732
ALA124
5.000
PRO125
2.929
|
|||||
| Ligand Name: (2S,4S)-1-(6-fluoro-2-hydroxyquinoline-4-carbonyl)-4-methylazetidine-2-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with REAL300007260658 - (S,S) isomer | PDB:5SQ0 | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QJG or .QJG2 or .QJG3 or :3QJG;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:127 or .A:129 or .A:130 or .A:131 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160 or .A:164; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (3R)-1-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)piperidine-3-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with REAL250000548538 - (R) isomer | PDB:5SQF | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QQ9 or .QQ92 or .QQ93 or :3QQ9;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (3R)-1-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with FRESH00014134848 - (R) isomer | PDB:5SPQ | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .S63 or .S632 or .S633 or :3S63;style chemicals stick;color identity;select .A:38 or .A:39 or .A:47 or .A:48 or .A:49 or .A:50 or .A:51 or .A:125 or .A:126 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (3R)-3-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)(methyl)amino]-1lambda~6~-thiane-1,1-dione | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4175156780 - (R) isomer | PDB:5SRF | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [25] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .R8Z or .R8Z2 or .R8Z3 or :3R8Z;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:124 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160 or .A:161; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (3R)-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1lambda~6~-thiane-1,1-dione | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z1272415642 - (R) isomer | PDB:5SR1 | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QXL or .QXL2 or .QXL3 or :3QXL;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:38 or .A:48 or .A:49 or .A:50 or .A:52 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:154 or .A:155 or .A:156; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (3R,4R)-4-cyclopropyl-3-fluoro-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)pyrrolidine-3-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5198562533 - (R,R) isomer | PDB:5SRV | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [26] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RI3 or .RI32 or .RI33 or :3RI3;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:38 or .A:47 or .A:48 or .A:49 or .A:50 or .A:52 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:133 or .A:154 or .A:155 or .A:156; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ALA21
3.920
ASP22
2.172
ILE23
2.337
VAL24
3.168
ALA38
2.040
GLY47
4.646
GLY48
2.148
VAL49
1.210
ALA50
4.638
ALA52
2.633
PRO125
2.585
|
|||||
| Ligand Name: (3R,4R)-4-methyl-1-(2-oxo-2,3-dihydro-1,3-benzoxazole-7-carbonyl)pyrrolidine-3-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000833624464 - (R,R) and (S,S) isomers | PDB:5SQT | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QUR or .QUR2 or .QUR3 or :3QUR;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:25 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (3S)-1-(6-amino-5-methylpyridine-3-sulfonyl)piperidine-3-carboxamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC001364774273 - (S) isomer | PDB:5SPU | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .S7F or .S7F2 or .S7F3 or :3S7F;style chemicals stick;color identity;select .A:3 or .A:4 or .A:5 or .A:6 or .A:29 or .A:30 or .A:31 or .A:32 or .A:33 or .A:34 or .A:120 or .A:121; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (3S)-3-(fluoromethyl)-1-(6-oxo-1H-pyridazine-4-carbonyl)pyrrolidine-3-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with REAL250001448407 - (S) isomer | PDB:5SPZ | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QJC or .QJC2 or .QJC3 or :3QJC;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:38 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (3S)-6,6-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)piperidine-3-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with FRESH00012962804 - (S) isomer | PDB:5SPS | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .S6N or .S6N2 or .S6N3 or :3S6N;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:38 or .A:47 or .A:48 or .A:49 or .A:50 or .A:52 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:132 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ALA21
3.412
ASP22
3.177
ILE23
2.432
VAL24
3.352
ALA38
3.495
GLY47
4.789
GLY48
2.805
VAL49
1.661
ALA50
3.889
ALA52
3.129
PRO125
3.697
|
|||||
| Ligand Name: (4P)-4-[(4M)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-1H-pyrrolo[2,3-b]pyridine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC001240411747 | PDB:5SQS | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QVC or .QVC2 or .QVC3 or :3QVC;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:47 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:154 or .A:155 or .A:156; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (5M)-5-(3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3-dimethyl-1H-pyrazole-4-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with REAL250003958539 | PDB:5SPX | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QIW or .QIW2 or .QIW3 or :3QIW;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:53 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:158 or .A:160 or .A:164; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ALA21
4.889
ASP22
2.729
ILE23
2.512
VAL24
2.672
GLY48
3.402
VAL49
2.303
ALA52
2.028
LEU53
4.552
PRO125
3.489
LEU126
2.552
ALA129
1.562
|
|||||
| Ligand Name: (5R)-7-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-7-azaspiro[3.5]nonane-5-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5198562530 - (R) isomer | PDB:5SRE | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [27] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .R8R or .R8R2 or .R8R3 or :3R8R;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:25 or .A:38 or .A:47 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:132 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160 or .A:164; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ALA21
4.030
ASP22
1.259
ILE23
1.683
VAL24
2.329
GLU25
4.134
ALA38
4.467
GLY47
4.655
GLY48
1.707
VAL49
1.675
ALA52
2.581
PRO125
3.192
LEU126
2.295
|
|||||
| Ligand Name: (5R)-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2lambda~6~-thia-7-azaspiro[4.5]decane-2,2-dione | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC001364194305 - (R) isomer | PDB:5SOP | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RYI or .RYI2 or .RYI3 or :3RYI;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:25 or .A:38 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160 or .A:164; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ALA21
3.587
ASP22
1.607
ILE23
2.015
VAL24
2.647
GLU25
4.646
ALA38
4.888
GLY48
2.421
VAL49
2.284
ALA52
2.841
PRO125
3.577
LEU126
2.575
|
|||||
| Ligand Name: (6~{S})-7-[4-(cyclopropylcarbamoylamino)phenyl]carbonyl-3-methyl-6,8-dihydro-5~{H}-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894415 - (S) isomer | PDB:5SP8 | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RXI or .RXI2 or .RXI3 or :3RXI;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:25 or .A:48 or .A:49 or .A:52 or .A:55 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (8R)-6-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-8-fluoro-6-azaspiro[3.4]octane-8-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5198562509 - (R) and (S) isomers | PDB:5SRO | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [28] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RCR or .RCR2 or .RCR3 or :3RCR;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:25 or .A:38 or .A:48 or .A:49 or .A:50 or .A:52 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:154 or .A:155 or .A:156; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ALA21
3.845
ASP22
1.875
ILE23
1.973
VAL24
3.003
GLU25
4.804
ALA38
3.046
GLY48
2.464
VAL49
1.658
ALA50
4.675
ALA52
2.517
PRO125
2.334
|
|||||
| Ligand Name: (8R)-6-(9H-pyrimido[4,5-b]indol-4-yl)-6-azaspiro[3.4]octane-8-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5340019182 - (R) isomer | PDB:5SRP | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [29] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RDN or .RDN2 or .RDN3 or :3RDN;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:25 or .A:38 or .A:47 or .A:48 or .A:49 or .A:52 or .A:124 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ALA21
4.511
ASP22
1.591
ILE23
2.098
VAL24
2.899
GLU25
4.458
ALA38
4.260
GLY47
4.536
GLY48
1.741
VAL49
1.316
ALA52
2.296
ALA124
4.428
|
|||||
| Ligand Name: (8R)-8-fluoro-6-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-2-oxa-6-azaspiro[3.4]octane-8-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5198562532 - (R) and (S) isomers | PDB:5SRB | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .R0R or .R0R2 or .R0R3 or :3R0R;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:132 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (8R)-8-fluoro-6-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-6-azaspiro[3.4]octane-8-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5030903496 - (R) isomer | PDB:5SQO | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QTF or .QTF2 or .QTF3 or :3QTF;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:38 or .A:47 or .A:48 or .A:49 or .A:50 or .A:52 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:133 or .A:154 or .A:155 or .A:156; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ALA21
3.938
ASP22
2.085
ILE23
2.268
VAL24
3.246
ALA38
2.711
GLY47
4.508
GLY48
1.975
VAL49
1.629
ALA50
4.405
ALA52
2.606
PRO125
2.276
|
|||||
| Ligand Name: (8R)-8-fluoro-6-(9H-pyrimido[4,5-b]indol-4-yl)-6-azaspiro[3.4]octane-8-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z3011799020 - (R) isomer | PDB:5SR6 | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QZF or .QZF2 or .QZF3 or :3QZF;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:25 or .A:38 or .A:47 or .A:48 or .A:49 or .A:50 or .A:52 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ALA21
3.960
ASP22
1.746
ILE23
2.134
VAL24
3.060
GLU25
4.578
ALA38
2.595
GLY47
4.424
GLY48
1.678
VAL49
1.133
ALA50
4.336
ALA52
2.450
PRO125
2.426
|
|||||
| Ligand Name: (8S)-6-(6-anilinopyrimidin-4-yl)-8-fluoro-6-azaspiro[3.4]octane-8-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5028367859 - (S) isomer | PDB:5SQP | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QTO or .QTO2 or .QTO3 or :3QTO;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:38 or .A:48 or .A:49 or .A:50 or .A:52 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:133 or .A:154 or .A:155 or .A:156; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ALA21
4.056
ASP22
2.246
ILE23
2.426
VAL24
3.035
ALA38
2.834
GLY48
2.696
VAL49
1.758
ALA50
4.260
ALA52
2.377
PRO125
2.530
LEU126
2.587
|
|||||
| Ligand Name: (8S)-6-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-8-fluoro-6-azaspiro[3.4]octane-8-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5198562509 - (R) and (S) isomers | PDB:5SRO | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [28] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RD6 or .RD62 or .RD63 or :3RD6;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:25 or .A:47 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (8S)-6-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-6-azaspiro[3.4]octane-8-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5198562523 - (S) isomer | PDB:5SRU | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [30] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RGF or .RGF2 or .RGF3 or :3RGF;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:38 or .A:47 or .A:48 or .A:49 or .A:50 or .A:52 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:133 or .A:154 or .A:155 or .A:156; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ALA21
3.934
ASP22
2.258
ILE23
2.423
VAL24
3.321
ALA38
2.717
GLY47
4.678
GLY48
2.149
VAL49
1.401
ALA50
4.673
ALA52
2.558
PRO125
2.313
|
|||||
| Ligand Name: (8S)-8-fluoro-6-(6-{[(2R)-2-hydroxypropyl]amino}pyrimidin-4-yl)-6-azaspiro[3.4]octane-8-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000910475722 - (S,R) isomer | PDB:5SOL | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WVM or .WVM2 or .WVM3 or :3WVM;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:38 or .A:48 or .A:49 or .A:50 or .A:52 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:154 or .A:155 or .A:156; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (8S)-8-fluoro-6-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-2-oxa-6-azaspiro[3.4]octane-8-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5198562532 - (R) and (S) isomers | PDB:5SRB | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .R0W or .R0W2 or .R0W3 or :3R0W;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:132 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (8S)-8-fluoro-6-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-N-(methanesulfonyl)-6-azaspiro[3.4]octane-8-carboxamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5373433723 - (S) isomer | PDB:5SRD | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [31] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .R8K or .R8K2 or .R8K3 or :3R8K;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:25 or .A:38 or .A:48 or .A:49 or .A:50 or .A:52 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:133 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ALA21
4.029
ASP22
2.110
ILE23
2.314
VAL24
3.206
GLU25
4.995
ALA38
2.850
GLY48
2.589
VAL49
1.641
ALA50
4.491
ALA52
2.452
PRO125
2.699
LEU126
2.804
|
|||||
| Ligand Name: 1-(2-aminopyrimidine-5-sulfonyl)-4,4-difluoro-L-proline | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC001601221314 - (S) isomer | PDB:5SQ1 | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QJO or .QJO2 or .QJO3 or :3QJO;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:38 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160 or .A:164; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(1H-tetrazol-5-yl)sulfanyl]ethan-1-one | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with REAL300019621104 | PDB:5SPY | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QJ0 or .QJ02 or .QJ03 or :3QJ0;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:132 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-azaspiro[4.5]decan-1-yl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000827900828 | PDB:5SOZ | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WXY or .WXY2 or .WXY3 or :3WXY;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:125 or .A:129 or .A:130 or .A:131 or .A:132 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-cyclopentyl-3-methyl-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazole-5-sulfonamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with FRESH00010608284 | PDB:5SPN | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .S50 or .S502 or .S503 or :3S50;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:47 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]pyrrolidin-2-one | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5265428218 | PDB:5SRY | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [32] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RIW or .RIW2 or .RIW3 or :3RIW;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:38 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160 or .A:164; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-{2-[(9H-purin-6-yl)sulfanyl]ethyl}pyrrolidin-2-one | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000118179920 | PDB:5SOW | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WXG or .WXG2 or .WXG3 or :3WXG;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:25 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-(1,2-Benzisoxazol-3-yl)acetic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000161692 | PDB:5RUK | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NVU or .NVU2 or .NVU3 or :3NVU;style chemicals stick;color identity;select .A:126 or .A:129 or .A:130 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-(2-oxo-1,3-oxazolidin-3-yl)ethyl 7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000850008207 | PDB:5SPT | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .S6U or .S6U2 or .S6U3 or :3S6U;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-(Benzo[b]thiophen-2-yl)acetic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000039281982 | PDB:5RT3 | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2FX or .2FX2 or .2FX3 or :32FX;style chemicals stick;color identity;select .A:38 or .A:47 or .A:48 or .A:49 or .A:50 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-[Methyl-[(9-oxidanylidene-1$l^{4},7,8-triazabicyclo[4.3.0]nona-1(6),2,4-trien-3-yl)carbonyl]amino]ethanoic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with REAL250003774401 | PDB:5SPV | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .S7O or .S7O2 or .S7O3 or :3S7O;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:38 or .A:47 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propanoic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z274553586 | PDB:5S3E | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [5] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WSY or .WSY2 or .WSY3 or :3WSY;style chemicals stick;color identity;select .A:129 or .A:130 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-[(2R)-2-phenylpropyl]sulfanyl-5H-[1,2,4]triazolo[4,3-b][1,2,4]triazole | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000920153280 - (R) isomer | PDB:5SON | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WW1 or .WW12 or .WW13 or :3WW1;style chemicals stick;color identity;select .A:38 or .A:49 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:134 or .A:135 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:159 or .A:160 or .A:163; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-[(2R)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]propanoic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5198562503 - (R) isomer | PDB:5SRX | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [33] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RIK or .RIK2 or .RIK3 or :3RIK;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:38 or .A:47 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:133 or .A:134 or .A:154 or .A:155 or .A:156 or .A:157; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ALA21
3.927
ASP22
2.243
ILE23
2.328
VAL24
3.284
ALA38
2.571
GLY47
4.840
GLY48
2.603
VAL49
1.826
ALA52
2.613
PRO125
2.277
LEU126
2.546
LEU127
3.697
|
|||||
| Ligand Name: 3-[(3R)-1-(6-amino-5-chloropyrimidin-4-yl)piperidin-3-yl]propanoic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with REAL250003296134 - (R) isomer | PDB:5SPK | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .S4F or .S4F2 or .S4F3 or :3S4F;style chemicals stick;color identity;select .A:49 or .A:128 or .A:129 or .A:130 or .A:131 or .A:133 or .A:134 or .A:135 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160 or .A:163; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-[(3R)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)pyrrolidin-3-yl]-1,3-oxazolidin-2-one | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2614735107 - (R) and (S) isomers | PDB:5SRS | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [34] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RFU or .RFU2 or .RFU3 or :3RFU;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:38 or .A:47 or .A:48 or .A:49 or .A:50 or .A:52 or .A:124 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ALA21
3.884
ASP22
2.386
ILE23
2.445
VAL24
3.263
ALA38
2.582
GLY47
4.936
GLY48
2.578
VAL49
2.358
ALA50
3.980
ALA52
2.572
ALA124
4.992
PRO125
2.785
|
|||||
| Ligand Name: 3-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propanoic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000078036511 - (R) and (S) isomers | PDB:5SOI | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WVG or .WVG2 or .WVG3 or :3WVG;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:38 or .A:48 or .A:49 or .A:50 or .A:52 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:132 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ALA21
3.974
ASP22
2.276
ILE23
2.449
VAL24
3.228
ALA38
4.459
GLY48
2.355
VAL49
1.780
ALA50
4.896
ALA52
2.929
PRO125
3.416
LEU126
3.799
|
|||||
| Ligand Name: 3-[(3S)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)piperidin-3-yl]propanoic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4914649780 - (S) isomer | PDB:5SQN | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QT6 or .QT62 or .QT63 or :3QT6;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:38 or .A:48 or .A:49 or .A:50 or .A:52 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:133 or .A:134 or .A:154 or .A:155 or .A:156; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ALA21
4.008
ASP22
2.378
ILE23
2.499
VAL24
3.323
ALA38
2.721
GLY48
2.735
VAL49
0.912
ALA50
4.823
ALA52
2.677
PRO125
2.762
LEU126
3.180
|
|||||
| Ligand Name: 3-[(3S)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)pyrrolidin-3-yl]-1,3-oxazolidin-2-one | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2614735107 - (R) and (S) isomers | PDB:5SRS | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [34] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RFI or .RFI2 or .RFI3 or :3RFI;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:47 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:132 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propanoic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000078036511 - (R) and (S) isomers | PDB:5SOI | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WYY or .WYY2 or .WYY3 or :3WYY;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:38 or .A:47 or .A:48 or .A:49 or .A:50 or .A:52 or .A:125 or .A:126 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:133 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ALA21
4.050
ASP22
2.298
ILE23
2.533
VAL24
3.265
ALA38
3.277
GLY47
4.244
GLY48
2.367
VAL49
1.929
ALA50
3.851
ALA52
2.918
PRO125
3.392
LEU126
4.472
|
|||||
| Ligand Name: 3-{[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]methyl}-1lambda~6~-thietane-1,1-dione | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5265428226 | PDB:5SRJ | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [35] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .R9L or .R9L2 or .R9L3 or :3R9L;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:47 or .A:48 or .A:49 or .A:52 or .A:124 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160 or .A:164; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ALA21
4.047
ASP22
2.341
ILE23
2.600
VAL24
3.301
GLY47
4.814
GLY48
2.605
VAL49
2.001
ALA52
2.558
ALA124
4.937
PRO125
3.307
LEU126
3.671
|
|||||
| Ligand Name: 3-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}-1lambda~6~-thietane-1,1-dione | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2689779890 | PDB:5SQL | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QSL or .QSL2 or .QSL3 or :3QSL;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:25 or .A:48 or .A:49 or .A:52 or .A:125 or .A:130 or .A:131 or .A:154 or .A:155 or .A:156; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-{[4-(Cyclopropylcarbamamido)benzamido]methyl}-1-benzofuran-2-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z1445235880 | PDB:5SQ7 | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QM6 or .QM62 or .QM63 or :3QM6;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:25 or .A:38 or .A:48 or .A:49 or .A:52 or .A:55 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:131 or .A:132 or .A:135 or .A:136 or .A:137 or .A:139 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160 or .A:164; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ALA21
4.941
ASP22
1.957
ILE23
2.750
VAL24
2.979
GLU25
4.541
ALA38
4.974
GLY48
2.513
VAL49
2.650
ALA52
2.870
LYS55
4.162
PRO125
3.025
LEU126
2.490
LEU127
2.500
SER128
2.467
|
|||||
| Ligand Name: 3-{[4-(Cyclopropylcarbamamido)benzamido]methyl}-1-benzothiophene-2-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z1445261766 | PDB:5SQ8 | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QMF or .QMF2 or .QMF3 or :3QMF;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:55 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:131 or .A:134 or .A:135 or .A:136 or .A:137 or .A:138 or .A:139 or .A:140 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160 or .A:164; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP22
2.717
ILE23
3.177
VAL24
3.802
GLY48
2.622
VAL49
2.263
ALA52
2.446
LYS55
4.455
PRO125
3.239
LEU126
2.676
LEU127
3.261
SER128
2.933
ALA129
0.463
GLY130
2.611
ILE131
3.856
|
|||||
| Ligand Name: 3-{[4-(cyclopropylcarbamamido)benzamido]methyl}-1H-indole-2-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894406 | PDB:5SQ6 | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QL6 or .QL62 or .QL63 or :3QL6;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:25 or .A:28 or .A:38 or .A:47 or .A:48 or .A:49 or .A:50 or .A:52 or .A:55 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP22
2.266
ILE23
3.008
VAL24
2.899
GLU25
3.602
LYS28
4.365
ALA38
2.375
GLY47
4.595
GLY48
2.211
VAL49
2.547
ALA50
4.560
ALA52
2.618
LYS55
3.882
PRO125
2.846
|
|||||
| Ligand Name: 4-(2-amino-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carbonyl)-N-methylfuran-2-sulfonamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with FRESH00014649046 | PDB:5SQQ | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QU3 or .QU32 or .QU33 or :3QU3;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:25 or .A:48 or .A:49 or .A:52 or .A:53 or .A:55 or .A:124 or .A:125 or .A:126 or .A:154 or .A:155 or .A:156; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-hydroxy-6-(3-hydroxy-1-methyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]pyridine-6-carbonyl)-2H-pyran-2-one | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with FRESH00002410346 | PDB:5SPM | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .S4O or .S4O2 or .S4O3 or :3S4O;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:25 or .A:28 or .A:47 or .A:48 or .A:49 or .A:51 or .A:52 or .A:55 or .A:56 or .A:125 or .A:130 or .A:131 or .A:154 or .A:155 or .A:156; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-methyl-5-{[(9H-purin-6-yl)sulfanyl]methyl}-2H-1,3-dioxol-2-one | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000222377450 | PDB:5SOY | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WXS or .WXS2 or .WXS3 or :3WXS;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:38 or .A:39 or .A:47 or .A:48 or .A:49 or .A:50 or .A:52 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:132 or .A:154 or .A:155 or .A:156; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-[methyl(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]butanoic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with REAL250002155324 | PDB:5SPP | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .S5U or .S5U2 or .S5U3 or :3S5U;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:38 or .A:47 or .A:48 or .A:49 or .A:50 or .A:52 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:132 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ALA21
3.820
ASP22
2.564
ILE23
2.355
VAL24
3.657
ALA38
3.803
GLY47
4.579
GLY48
1.845
VAL49
1.562
ALA50
4.140
ALA52
2.987
PRO125
3.480
|
|||||
| Ligand Name: 4-{(3R)-3-[(1,3-thiazol-2-yl)methyl]pyrrolidin-1-yl}-7H-pyrrolo[2,3-d]pyrimidine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000897286891 - (R) isomer | PDB:5SOO | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WW4 or .WW42 or .WW43 or :3WW4;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:132 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-chloro-6-{(3R)-3-[(pyridin-4-yl)oxy]pyrrolidin-1-yl}pyrimidin-4-amine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000302059710 - (R) isomer | PDB:5SOK | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RVO or .RVO2 or .RVO3 or :3RVO;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:28 or .A:47 or .A:48 or .A:49 or .A:51 or .A:52 or .A:53 or .A:55 or .A:56 or .A:125 or .A:156; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-chloro-N~3~-[(4-cyclopropyl-5-methyl-4H-1,2,4-triazol-3-yl)methyl]pyrazine-2,3-diamine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000893101964 | PDB:5SPJ | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .S3R or .S3R2 or .S3R3 or :3S3R;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:124 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:132 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-ethyl-4-[(3R)-3-(methylsulfonyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000893191027 - (S) and (R) isomers | PDB:5SOV | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WXA or .WXA2 or .WXA3 or :3WXA;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:38 or .A:47 or .A:48 or .A:49 or .A:50 or .A:52 or .A:125 or .A:126 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:133 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ALA21
3.937
ASP22
2.814
ILE23
2.708
VAL24
3.729
ALA38
3.170
GLY47
4.416
GLY48
2.068
VAL49
1.037
ALA50
4.433
ALA52
2.752
PRO125
3.697
LEU126
4.466
|
|||||
| Ligand Name: 5-ethyl-4-[(3S)-3-(methylsulfonyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000893191027 - (S) and (R) isomers | PDB:5SOV | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WXD or .WXD2 or .WXD3 or :3WXD;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:25 or .A:47 or .A:48 or .A:49 or .A:52 or .A:53 or .A:55 or .A:125 or .A:156; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-ethyl-4-{(3R)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}-7H-pyrrolo[2,3-d]pyrimidine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000896845531 - (R) isomer | PDB:5SOQ | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WWJ or .WWJ2 or .WWJ3 or :3WWJ;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:38 or .A:39 or .A:47 or .A:48 or .A:49 or .A:52 or .A:99 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:154 or .A:155 or .A:156; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ALA21
4.028
ASP22
2.236
ILE23
2.499
VAL24
3.455
ALA38
3.209
ALA39
4.774
GLY47
4.554
GLY48
2.220
VAL49
1.610
ALA52
2.614
ASN99
3.996
|
|||||
| Ligand Name: 5-[(3R)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)piperidin-3-yl]-1,3,4-oxadiazol-2(3H)-one | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5028367849 - (S) isomer | PDB:5SQM | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QT0 or .QT02 or .QT03 or :3QT0;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,3,4-oxadiazol-2(3H)-one | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000285507655 - (R) and (S) isomers | PDB:5SOU | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WX7 or .WX72 or .WX73 or :3WX7;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:38 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:132 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,3,4-oxadiazol-2(3H)-one | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000285507655 - (R) and (S) isomers | PDB:5SOU | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RZ9 or .RZ92 or .RZ93 or :3RZ9;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:132 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 7-fluoro-4-[(2R)-2-(1H-tetrazol-5-yl)morpholin-4-yl]-9H-pyrimido[4,5-b]indole | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5198562791 - (R) isomer | PDB:5SRT | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [36] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RG5 or .RG52 or .RG53 or :3RG5;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:38 or .A:47 or .A:48 or .A:49 or .A:50 or .A:52 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:132 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ALA21
4.066
ASP22
2.674
ILE23
2.576
VAL24
3.560
ALA38
3.611
GLY47
4.680
GLY48
2.649
VAL49
1.992
ALA50
3.998
ALA52
2.576
PRO125
3.109
|
|||||
| Ligand Name: 7-fluoro-4-[(3R)-3-(methanesulfonyl)piperidin-1-yl]-9H-pyrimido[4,5-b]indole | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2364980062 - (R) isomer | PDB:5SQ4 | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QKC or .QKC2 or .QKC3 or :3QKC;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:38 or .A:48 or .A:49 or .A:50 or .A:52 or .A:125 or .A:126 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:133 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ALA21
3.921
ASP22
2.368
ILE23
2.620
VAL24
3.376
ALA38
3.258
GLY48
2.647
VAL49
1.995
ALA50
4.555
ALA52
2.550
PRO125
2.882
LEU126
3.787
SER128
3.876
|
|||||
| Ligand Name: 7-fluoro-4-{(3R)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}-9H-pyrimido[4,5-b]indole | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2976440814 - (S) isomer | PDB:5SQ2 | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QJU or .QJU2 or .QJU3 or :3QJU;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:38 or .A:39 or .A:47 or .A:48 or .A:49 or .A:50 or .A:52 or .A:99 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:154 or .A:155 or .A:156; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ALA21
3.982
ASP22
2.361
ILE23
2.564
VAL24
3.524
ALA38
3.088
ALA39
4.472
GLY47
4.888
GLY48
2.588
VAL49
2.040
ALA50
4.971
ALA52
2.847
ASN99
4.209
|
|||||
| Ligand Name: 7-fluoro-9H-pyrimido[4,5-b]indol-4-amine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5265470867 - pyrimido-indole core only | PDB:5SRH | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [37] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .R9F or .R9F2 or .R9F3 or :3R9F;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:130 or .A:154 or .A:155 or .A:156; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 7-fluoro-N-methyl-N-[(pyridin-2-yl)methyl]-9H-pyrimido[4,5-b]indol-4-amine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5265428403 | PDB:5SRG | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [38] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .R98 or .R982 or .R983 or :3R98;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:38 or .A:47 or .A:48 or .A:49 or .A:52 or .A:124 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:132 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ALA21
4.096
ASP22
2.453
ILE23
2.527
VAL24
3.349
ALA38
4.477
GLY47
4.782
GLY48
2.437
VAL49
2.156
ALA52
2.621
ALA124
4.995
PRO125
2.994
|
|||||
| Ligand Name: 9-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-9H-purine-2,6-diamine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4718398585 | PDB:5SPG | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RZI or .RZI2 or .RZI3 or :3RZI;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:38 or .A:47 or .A:48 or .A:49 or .A:50 or .A:52 or .A:124 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:133 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ALA21
2.349
ASP22
2.795
ILE23
2.238
VAL24
2.682
ALA38
2.543
GLY47
4.914
GLY48
2.604
VAL49
2.608
ALA50
4.044
ALA52
2.898
ALA124
4.912
PRO125
2.758
LEU126
3.047
|
|||||
| Ligand Name: 9-[(2-methyl-1,3-thiazol-4-yl)methyl]-9H-purine-2,6-diamine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4718398569 | PDB:5SPF | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RYQ or .RYQ2 or .RYQ3 or :3RYQ;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:38 or .A:47 or .A:48 or .A:49 or .A:50 or .A:52 or .A:124 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:154 or .A:155 or .A:156; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ALA21
2.332
ASP22
2.555
ILE23
2.068
VAL24
3.186
ALA38
2.911
GLY47
4.731
GLY48
2.583
VAL49
3.020
ALA50
4.772
ALA52
3.106
ALA124
4.827
|
|||||
| Ligand Name: methyl (3R)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-3-(hydroxymethyl)pyrrolidine-3-carboxylate | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z3562259556 - (R) isomer | PDB:5SR9 | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .R0H or .R0H2 or .R0H3 or :3R0H;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:38 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:132 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: methyl [(2S)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetate | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2364914118 - (S) isomer | PDB:5SRW | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [39] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RI7 or .RI72 or .RI73 or :3RI7;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:38 or .A:47 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:132 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ALA21
3.945
ASP22
2.407
ILE23
2.595
VAL24
3.331
ALA38
4.743
GLY47
4.934
GLY48
2.652
VAL49
2.339
ALA52
2.506
PRO125
2.896
LEU126
3.965
|
|||||
| Ligand Name: N,3-dimethyl-N-(1H-tetrazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with REAL250004627335 | PDB:5SQU | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QVL or .QVL2 or .QVL3 or :3QVL;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:25 or .A:38 or .A:47 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:127 or .A:129 or .A:130 or .A:131 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160 or .A:164; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ALA21
3.853
ASP22
2.019
ILE23
2.461
VAL24
2.783
GLU25
4.862
ALA38
4.713
GLY47
4.905
GLY48
2.316
VAL49
1.226
ALA52
2.389
PRO125
2.570
LEU126
2.250
|
|||||
| Ligand Name: N-[(pyridin-2-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z1039058598 | PDB:5SQZ | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QXC or .QXC2 or .QXC3 or :3QXC;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:38 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ALA21
4.225
ASP22
2.778
ILE23
2.727
VAL24
3.623
ALA38
2.590
GLY48
3.244
VAL49
2.076
ALA52
2.913
PRO125
3.462
LEU126
2.602
LEU127
3.130
|
|||||
| Ligand Name: [(2R)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5028367848 - (R) isomer | PDB:5SQ3 | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QK6 or .QK62 or .QK63 or :3QK6;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:38 or .A:47 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:154 or .A:155 or .A:156; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: [(2R)-4-(9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2466029596 - (R) and (S) isomers | PDB:5SRN | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [40] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RBO or .RBO2 or .RBO3 or :3RBO;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:47 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:132 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: [(2R)-6,6-dimethyl-4-(9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z3860662215 - (R) and (S) isomers | PDB:5SRM | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [41] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RBB or .RBB2 or .RBB3 or :3RBB;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:38 or .A:47 or .A:48 or .A:49 or .A:50 or .A:124 or .A:125 or .A:126 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ALA21
3.812
ASP22
1.974
ILE23
2.522
VAL24
4.048
ALA38
3.777
GLY47
4.553
GLY48
2.329
VAL49
1.619
ALA50
3.948
ALA124
4.879
PRO125
2.486
LEU126
2.627
|
|||||
| Ligand Name: [(2R,6R)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-6-(hydroxymethyl)morpholin-2-yl]acetic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5352447655 - (R,R) isomer | PDB:5SRL | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [42] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RA3 or .RA32 or .RA33 or :3RA3;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:38 or .A:47 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:131 or .A:136 or .A:139 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160 or .A:164; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ALA21
3.986
ASP22
2.457
ILE23
2.735
VAL24
3.516
ALA38
4.974
GLY47
4.855
GLY48
2.530
VAL49
2.380
ALA52
2.608
PRO125
2.730
LEU126
2.457
LEU127
4.893
|
|||||
| Ligand Name: [(2S)-4-(9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2466029596 - (R) and (S) isomers | PDB:5SRN | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [40] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RC3 or .RC32 or .RC33 or :3RC3;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:38 or .A:47 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:133 or .A:154 or .A:155 or .A:156; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ALA21
4.006
ASP22
2.386
ILE23
2.558
VAL24
3.477
ALA38
2.852
GLY47
4.600
GLY48
2.427
VAL49
1.960
ALA52
2.604
PRO125
2.481
LEU126
2.646
|
|||||
| Ligand Name: [(2S,4S)-4-methyl-2-(5-methylfuran-2-yl)piperidin-1-yl](7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000611664196 - (S,S) isomer | PDB:5SPL | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RW5 or .RW52 or .RW53 or :3RW5;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160 or .A:161 or .A:164; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: [(2S,6S)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-6-methoxymorpholin-2-yl]methanol | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4158218973 - (S,S) isomer | PDB:5SRR | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [43] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RF0 or .RF02 or .RF03 or :3RF0;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:25 or .A:38 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: [(3R)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)piperidin-3-yl]methanol | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000642067873 - (R) isomer | PDB:5SOJ | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RWQ or .RWQ2 or .RWQ3 or :3RWQ;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:38 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:132 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: [(3S)-1-(7H-purin-6-yl)piperidin-3-yl]acetic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with REAL250002852032 - (S) isomer | PDB:5SPR | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .S6C or .S6C2 or .S6C3 or :3S6C;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:47 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:132 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: [(3S)-2-oxopiperidin-3-yl]methyl [4-(1H-pyrazol-1-yl)phenyl]acetate | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000835985505 - (S) isomer | PDB:5SOM | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WVY or .WVY2 or .WVY3 or :3WVY;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:25 or .A:48 or .A:49 or .A:52 or .A:53 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:136 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: [(6R)-8-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-5-oxa-8-azaspiro[3.5]nonan-6-yl]methanol | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z3831836449 - (R) isomer | PDB:5SRQ | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [44] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RDU or .RDU2 or .RDU3 or :3RDU;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:132 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: {1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1H-1,2,3-triazol-4-yl}methanol | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000292637864 - (R) and (S) isomers | PDB:5SOT | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WX4 or .WX42 or .WX43 or :3WX4;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:38 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: {1-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1H-1,2,3-triazol-4-yl}methanol | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000292637864 - (R) and (S) isomers | PDB:5SOT | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .S1O or .S1O2 or .S1O3 or :3S1O;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:38 or .A:47 or .A:48 or .A:49 or .A:50 or .A:52 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ALA21
3.749
ASP22
2.413
ILE23
2.318
VAL24
3.338
ALA38
2.130
GLY47
3.839
GLY48
1.879
VAL49
1.655
ALA50
3.169
ALA52
2.887
PRO125
2.255
LEU126
2.908
|
|||||
| Ligand Name: (2S)-1-{[(2H-1,3-benzodioxol-5-yl)methyl]amino}propan-2-ol | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z2856434941 | PDB:5S34 | ||||
| Method | X-ray diffraction | Resolution | 1.06 Å | Mutation | No | [5] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GOV or .GOV2 or .GOV3 or :3GOV;style chemicals stick;color identity;select .A:30 or .A:31 or .A:32 or .A:33 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (4-bromo-1H-pyrazol-1-yl)acetic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with NCL-00024890 | PDB:5S44 | ||||
| Method | X-ray diffraction | Resolution | 1.06 Å | Mutation | No | [5] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .W3A or .W3A2 or .W3A3 or :3W3A;style chemicals stick;color identity;select .A:129 or .A:130 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1h-Benzimidazole-2-sulfonamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000006490906 | PDB:5RTC | ||||
| Method | X-ray diffraction | Resolution | 1.06 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EVE or .EVE2 or .EVE3 or :3EVE;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:55 or .A:156; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-Chloro-2-(propan-2-yl)pyrimidine-4-carboxamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z906021418 | PDB:5S33 | ||||
| Method | X-ray diffraction | Resolution | 1.06 Å | Mutation | No | [5] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .K2G or .K2G2 or .K2G3 or :3K2G;style chemicals stick;color identity;select .A:68 or .A:72 or .A:80 or .A:81 or .A:82 or .A:83; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-Methoxygramine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z2856434938 | PDB:5S36 | ||||
| Method | X-ray diffraction | Resolution | 1.06 Å | Mutation | No | [5] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7ZC or .7ZC2 or .7ZC3 or :37ZC;style chemicals stick;color identity;select .A:69 or .A:70 or .A:71 or .A:72 or .A:73; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 9-[(2-chloro-1,3-thiazol-4-yl)methyl]-9H-purine-2,6-diamine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4718398572 | PDB:5SP4 | ||||
| Method | X-ray diffraction | Resolution | 1.06 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RWL or .RWL2 or .RWL3 or :3RWL;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:38 or .A:48 or .A:49 or .A:52 or .A:124 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:154 or .A:155 or .A:156; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1H-Imidazole-4-carbonitrile | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z2301685688 | PDB:5S4E | ||||
| Method | X-ray diffraction | Resolution | 1.07 Å | Mutation | No | [5] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .W3M or .W3M2 or .W3M3 or :3W3M;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:129 or .A:130 or .A:134 or .A:136 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-(Trifluoromethyl)pyrimidine-5-carboxamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z1745658474 | PDB:5S38 | ||||
| Method | X-ray diffraction | Resolution | 1.07 Å | Mutation | No | [5] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .S7J or .S7J2 or .S7J3 or :3S7J;style chemicals stick;color identity;select .A:22 or .A:24 or .A:48 or .A:49 or .A:52 or .A:156; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-Hydroxypyridine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z1741982125 | PDB:5S48 | ||||
| Method | X-ray diffraction | Resolution | 1.07 Å | Mutation | No | [5] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HRZ or .HRZ2 or .HRZ3 or :3HRZ;style chemicals stick;color identity;select .A:22 or .A:23 or .A:48 or .A:49 or .A:52 or .A:156; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-[(methylsulfonyl)methyl]-1H-benzimidazole | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z126932614 | PDB:5S2Z | ||||
| Method | X-ray diffraction | Resolution | 1.07 Å | Mutation | No | [5] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T6J or .T6J2 or .T6J3 or :3T6J;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:25 or .A:48 or .A:49 or .A:52 or .A:55 or .A:156; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-Amino-2-methyloxazole-4-carbonitrile | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with EN300-301084 | PDB:5S1I | ||||
| Method | X-ray diffraction | Resolution | 1.07 Å | Mutation | No | [5] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WQ4 or .WQ42 or .WQ43 or :3WQ4;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:156; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 9-{[(2P)-2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methyl}-9H-purine-2,6-diamine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4718398580 | PDB:5SP6 | ||||
| Method | X-ray diffraction | Resolution | 1.07 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RXX or .RXX2 or .RXX3 or :3RXX;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:124 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:132 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (1R,2S)-2-(thiophen-3-yl)cyclopentane-1-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with POB0128 | PDB:5S3T | ||||
| Method | X-ray diffraction | Resolution | 1.08 Å | Mutation | No | [5] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .W2G or .W2G2 or .W2G3 or :3W2G;style chemicals stick;color identity;select .A:23 or .A:48 or .A:49 or .A:125 or .A:126 or .A:129 or .A:130 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-(2-aminoethyl)pyridin-2(1H)-one | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with EN300-105873 | PDB:5S1K | ||||
| Method | X-ray diffraction | Resolution | 1.08 Å | Mutation | No | [5] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WQ7 or .WQ72 or .WQ73 or :3WQ7;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:156; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-cyclopropyl-1H-imidazole-4-carboxamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z1407672867 | PDB:5S2W | ||||
| Method | X-ray diffraction | Resolution | 1.08 Å | Mutation | No | [5] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GWP or .GWP2 or .GWP3 or :3GWP;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:156; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-amino-3-methyl-1H-pyrazole-4-carbonitrile | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with EN300-43406 | PDB:5S1A | ||||
| Method | X-ray diffraction | Resolution | 1.08 Å | Mutation | No | [5] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WPS or .WPS2 or .WPS3 or :3WPS;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:125 or .A:154 or .A:155 or .A:156; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-(2-methoxy-5-methylphenyl)-N'-4H-1,2,4-triazol-4-ylurea | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z2234920345 | PDB:5S2L | ||||
| Method | X-ray diffraction | Resolution | 1.08 Å | Mutation | No | [5] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VZS or .VZS2 or .VZS3 or :3VZS;style chemicals stick;color identity;select .A:31 or .A:32 or .A:33 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-(4-hydroxyphenyl)-1-methyl-1H-pyrazole-4-carboxamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z1263529624 | PDB:5S2A | ||||
| Method | X-ray diffraction | Resolution | 1.08 Å | Mutation | No | [5] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WS4 or .WS42 or .WS43 or :3WS4;style chemicals stick;color identity;select .A:129 or .A:130 or .A:133 or .A:134 or .A:135 or .A:136 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: [(3R,5R)-5-methylpiperidin-3-yl]methanol | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with POB0041 | PDB:5S3U | ||||
| Method | X-ray diffraction | Resolution | 1.08 Å | Mutation | No | [5] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .W2J or .W2J2 or .W2J3 or :3W2J;style chemicals stick;color identity;select .A:5 or .A:30 or .A:31 or .A:32 or .A:33; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2R,3R)-2-methyl-1-(methylsulfonyl)piperidine-3-carbonitrile | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with POB0013 | PDB:5S3Q | ||||
| Method | X-ray diffraction | Resolution | 1.09 Å | Mutation | No | [5] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSF
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .W2A or .W2A2 or .W2A3 or :3W2A;style chemicals stick;color identity;select .A:117 or .A:120 or .A:148 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (8S)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-8-carboxamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z1324853681 | PDB:5S3J | ||||
| Method | X-ray diffraction | Resolution | 1.09 Å | Mutation | No | [5] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSF
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .W1S or .W1S2 or .W1S3 or :3W1S;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:156; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1H-Pyrazolo[3,4-B]pyridin-5-amine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with STL414928 | PDB:5S1O | ||||
| Method | X-ray diffraction | Resolution | 1.09 Å | Mutation | No | [5] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WQA or .WQA2 or .WQA3 or :3WQA;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:125 or .A:154 or .A:155 or .A:156; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-Methylaminopyrimidine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z54628578 | PDB:5S3L | ||||
| Method | X-ray diffraction | Resolution | 1.09 Å | Mutation | No | [5] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JH4 or .JH42 or .JH43 or :3JH4;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:125 or .A:154 or .A:155 or .A:156; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-Pyrrolidinone | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z940713508 | PDB:5S47 | ||||
| Method | X-ray diffraction | Resolution | 1.09 Å | Mutation | No | [5] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BAQ or .BAQ2 or .BAQ3 or :3BAQ;style chemicals stick;color identity;select .A:22 or .A:23 or .A:48 or .A:49 or .A:52 or .A:130 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-Bromo-1,8-naphthyridine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with NCL-00023833 | PDB:5S42 | ||||
| Method | X-ray diffraction | Resolution | 1.09 Å | Mutation | No | [5] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HH8 or .HH82 or .HH83 or :3HH8;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:125 or .A:154 or .A:155 or .A:156; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methanesulfonamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z45612755 | PDB:5S2C | ||||
| Method | X-ray diffraction | Resolution | 1.09 Å | Mutation | No | [5] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WSJ or .WSJ2 or .WSJ3 or :3WSJ;style chemicals stick;color identity;select .A:126 or .A:129 or .A:130 or .A:134 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-(3-fluoro-4-methylphenyl)-N'-[(2S)-1-hydroxypropan-2-yl]urea | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z409974522 | PDB:5S28 | ||||
| Method | X-ray diffraction | Resolution | 1.09 Å | Mutation | No | [5] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WRV or .WRV2 or .WRV3 or :3WRV;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:25 or .A:28 or .A:48 or .A:49 or .A:52 or .A:156; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-(piperidin-4-ylmethyl)methanesulfonamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z1741966151 | PDB:5S3B | ||||
| Method | X-ray diffraction | Resolution | 1.09 Å | Mutation | No | [5] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .W1A or .W1A2 or .W1A3 or :3W1A;style chemicals stick;color identity;select .A:5 or .A:6 or .A:30 or .A:31 or .A:32 or .A:33 or .A:34 or .A:121; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Quinolin-3-ylmethanamine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with STK346965 | PDB:5S1Y | ||||
| Method | X-ray diffraction | Resolution | 1.09 Å | Mutation | No | [5] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WQY or .WQY2 or .WQY3 or :3WQY;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:156; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: [1-(Pyrimidin-2-yl)piperidin-4-yl]methanol | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z645232558 | PDB:5S2O | ||||
| Method | X-ray diffraction | Resolution | 1.09 Å | Mutation | No | [5] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NXS or .NXS2 or .NXS3 or :3NXS;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:125 or .A:154 or .A:155 or .A:156; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N,N-dimethyl-4-{[(propan-2-yl)amino]methyl}aniline | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z2856434894 | PDB:5S2S | ||||
| Method | X-ray diffraction | Resolution | 1.10 Å | Mutation | No | [5] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GWV or .GWV2 or .GWV3 or :3GWV;style chemicals stick;color identity;select .A:30 or .A:31 or .A:32 or .A:33 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-(cyclopentanecarbonyl)-L-alanine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z1238477790 | PDB:5S3P | ||||
| Method | X-ray diffraction | Resolution | 1.10 Å | Mutation | No | [5] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .W21 or .W212 or .W213 or :3W21;style chemicals stick;color identity;select .A:129 or .A:130 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[(3R)-1,1-dioxo-1lambda~6~-thiolan-3-yl]-N-methyl-N'-propan-2-ylurea | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z445856640 | PDB:5S2K | ||||
| Method | X-ray diffraction | Resolution | 1.10 Å | Mutation | No | [5] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VZP or .VZP2 or .VZP3 or :3VZP;style chemicals stick;color identity;select .A:117 or .A:118 or .A:119 or .A:120 or .A:148 or .A:149; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[4-(phenylamino)phenyl]acetamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z68404778 | PDB:5S35 | ||||
| Method | X-ray diffraction | Resolution | 1.10 Å | Mutation | No | [5] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .B1A or .B1A2 or .B1A3 or :3B1A;style chemicals stick;color identity;select .A:130 or .A:133 or .A:134 or .A:135 or .A:136 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: [(6S)-8-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-5-oxa-8-azaspiro[3.5]nonan-6-yl]acetic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4914650235 - (S) isomer | PDB:5SR8 | ||||
| Method | X-ray diffraction | Resolution | 1.10 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .R0A or .R0A2 or .R0A3 or :3R0A;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:38 or .A:48 or .A:49 or .A:50 or .A:52 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ALA21
3.968
ASP22
2.494
ILE23
2.287
VAL24
3.552
ALA38
2.838
GLY48
2.671
VAL49
1.774
ALA50
4.535
ALA52
2.828
PRO125
2.837
LEU126
3.016
LEU127
4.286
|
|||||
| Ligand Name: (4-Methylpyridin-3-yl)methanol | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with EN300-108952 | PDB:5S1G | ||||
| Method | X-ray diffraction | Resolution | 1.11 Å | Mutation | No | [5] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WQ1 or .WQ12 or .WQ13 or :3WQ1;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:156; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-(1-ethyl-1H-pyrazol-4-yl)-4-fluorobenzamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z373769142 | PDB:5S2B | ||||
| Method | X-ray diffraction | Resolution | 1.11 Å | Mutation | No | [5] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WSG or .WSG2 or .WSG3 or :3WSG;style chemicals stick;color identity;select .A:130 or .A:133 or .A:134 or .A:135 or .A:136 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-(1H-1,3-benzodiazol-2-ylmethyl)furan-2-carboxamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z26781964 | PDB:5S2T | ||||
| Method | X-ray diffraction | Resolution | 1.11 Å | Mutation | No | [5] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .W0D or .W0D2 or .W0D3 or :3W0D;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:25 or .A:28 or .A:48 or .A:49 or .A:52 or .A:55 or .A:156; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 6-Chlorotetrazolo[1,5-b]pyridazine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with SF054 | PDB:5S4J | ||||
| Method | X-ray diffraction | Resolution | 1.12 Å | Mutation | No | [5] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .W41 or .W412 or .W413 or :3W41;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:156; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-(6-methoxypyridin-3-yl)-N'-thiophen-2-ylurea | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z1152242726 | PDB:5S2E | ||||
| Method | X-ray diffraction | Resolution | 1.12 Å | Mutation | No | [5] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VZM or .VZM2 or .VZM3 or :3VZM;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:25 or .A:48 or .A:49 or .A:52 or .A:55 or .A:156; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (3S,4S)-4-(3-methoxyphenyl)oxane-3-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with POB0136 | PDB:5S3X | ||||
| Method | X-ray diffraction | Resolution | 1.13 Å | Mutation | No | [5] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .W2V or .W2V2 or .W2V3 or :3W2V;style chemicals stick;color identity;select .A:22 or .A:23 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:129 or .A:130 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (5S)-1-(4-chlorophenyl)-5-methylimidazolidine-2,4-dione | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with SF051 | PDB:5S4I | ||||
| Method | X-ray diffraction | Resolution | 1.13 Å | Mutation | No | [5] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .W3Y or .W3Y2 or .W3Y3 or :3W3Y;style chemicals stick;color identity;select .A:49 or .A:125 or .A:126 or .A:129 or .A:130 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1,8-Naphthyridine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with SF003 | PDB:5S4F | ||||
| Method | X-ray diffraction | Resolution | 1.13 Å | Mutation | No | [5] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .W3P or .W3P2 or .W3P3 or :3W3P;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:156; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-Acetyl-3-Ethyl-N,5-Dimethyl-1h-Pyrrole-2-Carboxamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z605596346 | PDB:5S26 | ||||
| Method | X-ray diffraction | Resolution | 1.13 Å | Mutation | No | [5] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .L46 or .L462 or .L463 or :3L46;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:25 or .A:28 or .A:48 or .A:49 or .A:52 or .A:55 or .A:156; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-Hydroxyquinazoline | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with EN300-17035 | PDB:5S1Q | ||||
| Method | X-ray diffraction | Resolution | 1.13 Å | Mutation | No | [5] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WQG or .WQG2 or .WQG3 or :3WQG;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:125 or .A:154 or .A:155 or .A:156; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-chloranyl-~{N}-methyl-~{N}-[[(3~{S})-oxolan-3-yl]methyl]pyrimidin-4-amine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z1787627869 | PDB:5S2N | ||||
| Method | X-ray diffraction | Resolution | 1.13 Å | Mutation | No | [5] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GWY or .GWY2 or .GWY3 or :3GWY;style chemicals stick;color identity;select .A:117 or .A:118 or .A:119 or .A:120 or .A:148 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 6,7-Dihydro-5H-pyrrolo[2,3-D]pyrimidine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with EN300-321461 | PDB:5S18 | ||||
| Method | X-ray diffraction | Resolution | 1.13 Å | Mutation | No | [5] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WOY or .WOY2 or .WOY3 or :3WOY;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:125 or .A:154 or .A:155 or .A:156; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Propanamide, 2-methyl-N-(2-methyl-2H-tetrazol-5-yl)- | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z57292369 | PDB:5S2R | ||||
| Method | X-ray diffraction | Resolution | 1.13 Å | Mutation | No | [5] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .K41 or .K412 or .K413 or :3K41;style chemicals stick;color identity;select .A:76 or .A:77 or .A:78 or .A:79 or .A:105 or .A:107 or .A:108 or .A:111; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-Benzimidazoleacetamide,N-methyl-(6CI) | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with EN300-697611 | PDB:5S24 | ||||
| Method | X-ray diffraction | Resolution | 1.14 Å | Mutation | No | [5] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WRM or .WRM2 or .WRM3 or :3WRM;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:25 or .A:48 or .A:49 or .A:52 or .A:55 or .A:156; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-Methylhippuric acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z56827661 | PDB:5S2M | ||||
| Method | X-ray diffraction | Resolution | 1.14 Å | Mutation | No | [5] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VZY or .VZY2 or .VZY3 or :3VZY;style chemicals stick;color identity;select .A:129 or .A:130 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-(5-bromo-2-hydroxypyridin-3-yl)acetamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z838838708 | PDB:5S1W | ||||
| Method | X-ray diffraction | Resolution | 1.14 Å | Mutation | No | [5] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WQV or .WQV2 or .WQV3 or :3WQV;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:156; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[(4-phenyloxan-4-yl)methyl]acetamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z384468096 | PDB:5S3G | ||||
| Method | X-ray diffraction | Resolution | 1.14 Å | Mutation | No | [5] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JHS or .JHS2 or .JHS3 or :3JHS;style chemicals stick;color identity;select .A:117 or .A:120 or .A:148 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (1R,2R)-1-[(1H-benzimidazole-5-carbonyl)amino]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5459166256 - (R,R) and (S,S) isomers | PDB:5SSM | ||||
| Method | X-ray diffraction | Resolution | 1.15 Å | Mutation | No | [45] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RRF or .RRF2 or .RRF3 or :3RRF;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:38 or .A:47 or .A:48 or .A:49 or .A:50 or .A:52 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP22
2.973
ILE23
2.866
VAL24
3.881
ALA38
2.029
GLY47
4.336
GLY48
2.552
VAL49
2.160
ALA50
3.867
ALA52
3.006
PRO125
2.847
LEU126
2.408
LEU127
3.189
|
|||||
| Ligand Name: (1R,2R)-4-hydroxy-1-[(1H-indole-5-carbonyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5459166285 - (R,R) and (S,S) isomers | PDB:5SSP | ||||
| Method | X-ray diffraction | Resolution | 1.15 Å | Mutation | No | [46] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RTU or .RTU2 or .RTU3 or :3RTU;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:25 or .A:38 or .A:48 or .A:49 or .A:50 or .A:52 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP22
2.081
ILE23
2.372
VAL24
3.289
GLU25
4.887
ALA38
2.493
GLY48
2.581
VAL49
2.206
ALA50
4.996
ALA52
2.991
PRO125
2.838
LEU126
2.398
|
|||||
| Ligand Name: (1R,2S)-2-({2-[(4S)-7-methyl-8-oxo-7,8-dihydro[1,2,4]triazolo[4,3-a]pyrazin-3-yl]ethyl}carbamoyl)cyclopropane-1-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCm4000007vvRA - (R,S) isomer | PDB:5SSD | ||||
| Method | X-ray diffraction | Resolution | 1.15 Å | Mutation | No | [47] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RNL or .RNL2 or .RNL3 or :3RNL;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:25 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (1R,2S)-4-hydroxy-1-{[2-(hydroxymethyl)-1H-benzimidazole-5-carbonyl]amino}-2,3-dihydro-1H-indene-2-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894382 - (R,S) isomer | PDB:5SSN | ||||
| Method | X-ray diffraction | Resolution | 1.15 Å | Mutation | No | [48] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RS9 or .RS92 or .RS93 or :3RS9;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:38 or .A:47 or .A:48 or .A:49 or .A:50 or .A:52 or .A:55 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP22
2.926
ILE23
2.788
VAL24
3.825
ALA38
2.898
GLY47
4.753
GLY48
2.644
VAL49
2.118
ALA50
4.682
ALA52
3.002
LYS55
4.262
PRO125
2.646
LEU126
2.369
|
|||||
| Ligand Name: (1S,2S)-1-[(1H-benzimidazole-5-carbonyl)amino]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5459166256 - (R,R) and (S,S) isomers | PDB:5SSM | ||||
| Method | X-ray diffraction | Resolution | 1.15 Å | Mutation | No | [45] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RS0 or .RS02 or .RS03 or :3RS0;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:128 or .A:129 or .A:130 or .A:131 or .A:134 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (1S,2S)-4-hydroxy-1-[(1H-indole-5-carbonyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5459166285 - (R,R) and (S,S) isomers | PDB:5SSP | ||||
| Method | X-ray diffraction | Resolution | 1.15 Å | Mutation | No | [46] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RTI or .RTI2 or .RTI3 or :3RTI;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:25 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (1S,4R)-4-[(thieno[2,3-d]pyrimidine-4-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCkk00000cjQyM - (R,S) isomer | PDB:5SSK | ||||
| Method | X-ray diffraction | Resolution | 1.15 Å | Mutation | No | [49] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RQR or .RQR2 or .RQR3 or :3RQR;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:127 or .A:129 or .A:130 or .A:131 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160 or .A:164; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (3-{[(Thieno[3,2-d]pyrimidine-4-carbonyl)amino]methyl}phenyl)acetic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCns000000RJoU | PDB:5SS4 | ||||
| Method | X-ray diffraction | Resolution | 1.15 Å | Mutation | No | [50] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RKI or .RKI2 or .RKI3 or :3RKI;style chemicals stick;color identity;select .A:49 or .A:126 or .A:129 or .A:130 or .A:135 or .A:136 or .A:137 or .A:154 or .A:155 or .A:156 or .A:157 or .A:159 or .A:160 or .A:163; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (3R)-1-[3-(1-methyl-4-oxo-5H-pyrazolo[3,4-d]pyrimidin-6-yl)propanoyl]pyrrolidine-3-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCn500000bifGU | PDB:5SSI | ||||
| Method | X-ray diffraction | Resolution | 1.15 Å | Mutation | No | [51] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RQC or .RQC2 or .RQC3 or :3RQC;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:28 or .A:48 or .A:49 or .A:52 or .A:55 or .A:125 or .A:130 or .A:154 or .A:155 or .A:156; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (3R)-3-(2H-1,3-benzodioxol-5-yl)-3-[(2R)-3-(furan-2-yl)-2-methylpropanamido]propanoic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCpv000006Li5M - (R,R) isomer | PDB:5SSG | ||||
| Method | X-ray diffraction | Resolution | 1.15 Å | Mutation | No | [52] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RPU or .RPU2 or .RPU3 or :3RPU;style chemicals stick;color identity;select .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160 or .A:164; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (3R)-3-(4-bromophenyl)-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCow000000AiWv - (R) isomer | PDB:5SS9 | ||||
| Method | X-ray diffraction | Resolution | 1.15 Å | Mutation | No | [53] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RLU or .RLU2 or .RLU3 or :3RLU;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:38 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:133 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ALA21
3.855
ASP22
2.239
ILE23
2.245
VAL24
3.236
ALA38
2.933
GLY48
3.680
VAL49
2.318
ALA52
2.776
PRO125
3.182
LEU126
2.393
LEU127
3.301
SER128
3.208
|
|||||
| Ligand Name: (3S)-3-(4-bromophenyl)-3-[(6-fluoro-1H-benzimidazole-4-carbonyl)amino]propanoic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCpE000000mAwk - (S) isomer | PDB:5SS5 | ||||
| Method | X-ray diffraction | Resolution | 1.15 Å | Mutation | No | [54] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RKU or .RKU2 or .RKU3 or :3RKU;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:47 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (4-{[(Thieno[3,2-b]pyridine-7-carbonyl)amino]methyl}phenyl)acetic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCny000002NPIr | PDB:5SS8 | ||||
| Method | X-ray diffraction | Resolution | 1.15 Å | Mutation | No | [55] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RLN or .RLN2 or .RLN3 or :3RLN;style chemicals stick;color identity;select .A:49 or .A:126 or .A:129 or .A:130 or .A:135 or .A:136 or .A:137 or .A:154 or .A:155 or .A:156 or .A:157 or .A:159 or .A:160 or .A:163; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (8R)-6-(2-amino-7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-8-fluoro-6-azaspiro[3.4]octane-8-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5198562519 - (R) and (S) isomers | PDB:5SSO | ||||
| Method | X-ray diffraction | Resolution | 1.15 Å | Mutation | No | [56] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RSR or .RSR2 or .RSR3 or :3RSR;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:38 or .A:47 or .A:48 or .A:49 or .A:50 or .A:52 or .A:124 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:154 or .A:155 or .A:156; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ALA21
3.040
ASP22
2.505
ILE23
2.499
VAL24
3.718
ALA38
2.673
GLY47
4.526
GLY48
2.146
VAL49
1.809
ALA50
4.389
ALA52
2.554
ALA124
4.873
|
|||||
| Ligand Name: (8S)-6-(2-amino-7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-8-fluoro-6-azaspiro[3.4]octane-8-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5198562519 - (R) and (S) isomers | PDB:5SSO | ||||
| Method | X-ray diffraction | Resolution | 1.15 Å | Mutation | No | [56] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RT5 or .RT52 or .RT53 or :3RT5;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:25 or .A:47 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-(2-{[2-(ethylamino)-1,3-thiazole-5-carbonyl]amino}ethyl)-1H-imidazole-4-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINClf00000cdzal | PDB:5SS6 | ||||
| Method | X-ray diffraction | Resolution | 1.15 Å | Mutation | No | [57] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RL5 or .RL52 or .RL53 or :3RL5;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:28 or .A:48 or .A:49 or .A:52 or .A:55 or .A:56 or .A:125 or .A:126 or .A:129 or .A:130 or .A:154 or .A:155 or .A:156 or .A:157; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-methyl-N'-(7H-purin-6-yl)cyclopropane-1-carbohydrazide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z1423250928 | PDB:7FR1 | ||||
| Method | X-ray diffraction | Resolution | 1.15 Å | Mutation | No | [58] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WWC or .WWC2 or .WWC3 or :3WWC;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:50 or .A:52 or .A:53 or .A:55 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-[4-(cyanomethyl)phenyl]-N-(1-methyl-1H-pyrazolo[4,3-d]pyrimidin-7-yl)methanesulfonamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCoj00000doMWF | PDB:5SSL | ||||
| Method | X-ray diffraction | Resolution | 1.15 Å | Mutation | No | [59] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RR3 or .RR32 or .RR33 or :3RR3;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-hydroxy-N-(pentan-3-yl)-3H-imidazo[4,5-b]pyridine-7-carboxamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2890182452 | PDB:7FR0 | ||||
| Method | X-ray diffraction | Resolution | 1.15 Å | Mutation | No | [60] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WW0 or .WW02 or .WW03 or :3WW0;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:38 or .A:47 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ALA21
3.039
ASP22
2.259
ILE23
2.179
VAL24
3.243
ALA38
4.488
GLY47
4.991
GLY48
2.331
VAL49
2.479
ALA52
2.491
PRO125
2.849
LEU126
2.687
LEU127
4.844
|
|||||
| Ligand Name: 2-methyl-5-{[(9H-pyrimido[4,5-b]indol-4-yl)amino]methyl}furan-3-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCoD000001aHBe | PDB:5SSE | ||||
| Method | X-ray diffraction | Resolution | 1.15 Å | Mutation | No | [61] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ROO or .ROO2 or .ROO3 or :3ROO;style chemicals stick;color identity;select .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:133 or .A:134 or .A:135 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:159 or .A:160 or .A:163 or .A:164; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-{2-[(6-fluoro-1H-benzimidazole-5-carbonyl)amino]ethyl}-1,3-thiazole-4-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCno00000broQT | PDB:5SSJ | ||||
| Method | X-ray diffraction | Resolution | 1.15 Å | Mutation | No | [62] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RQI or .RQI2 or .RQI3 or :3RQI;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:25 or .A:47 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:132 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-(5-bromopyridin-3-yl)-N-[5-(1,1-difluoroethyl)pyridine-3-carbonyl]-L-alanine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCpx000006Mh4L - (S) isomer | PDB:5SSH | ||||
| Method | X-ray diffraction | Resolution | 1.15 Å | Mutation | No | [63] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RQ8 or .RQ82 or .RQ83 or :3RQ8;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-hydroxy-N-{2-[(5-methoxypyridine-3-carbonyl)amino]ethyl}pyridine-2-carboxamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCn9000000uj1v | PDB:5SS0 | ||||
| Method | X-ray diffraction | Resolution | 1.15 Å | Mutation | No | [64] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RJL or .RJL2 or .RJL3 or :3RJL;style chemicals stick;color identity;select .A:129 or .A:130 or .A:133 or .A:134 or .A:135 or .A:136 or .A:156 or .A:157 or .A:159 or .A:160 or .A:163; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-{[(1H-benzimidazole-5-carbonyl)amino]methyl}-1H-indole-2-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5459166291 | PDB:5SSQ | ||||
| Method | X-ray diffraction | Resolution | 1.15 Å | Mutation | No | [65] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RV3 or .RV32 or .RV33 or :3RV3;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:38 or .A:47 or .A:48 or .A:49 or .A:50 or .A:52 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP22
2.835
ILE23
2.819
VAL24
3.759
ALA38
2.206
GLY47
4.768
GLY48
2.438
VAL49
2.232
ALA50
4.643
ALA52
2.830
PRO125
2.938
LEU126
1.979
LEU127
3.076
|
|||||
| Ligand Name: 3-{[(2-hydroxy-1H-benzimidazole-5-carbonyl)amino]methyl}-1H-indole-2-carboxylic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5459166300 | PDB:5SSR | ||||
| Method | X-ray diffraction | Resolution | 1.15 Å | Mutation | No | [66] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RVF or .RVF2 or .RVF3 or :3RVF;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:25 or .A:38 or .A:47 or .A:48 or .A:49 or .A:50 or .A:52 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:154 or .A:155 or .A:156 or .A:157; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP22
2.107
ILE23
2.308
VAL24
3.018
GLU25
4.683
ALA38
2.226
GLY47
4.976
GLY48
2.806
VAL49
2.414
ALA50
4.953
ALA52
3.291
PRO125
1.947
|
|||||
| Ligand Name: 4-[(4-Bromo-3-cyanophenyl)sulfamoyl]-5-methylfuran-2-carboxamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCmr000000sTGN | PDB:5SSF | ||||
| Method | X-ray diffraction | Resolution | 1.15 Å | Mutation | No | [67] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RP0 or .RP02 or .RP03 or :3RP0;style chemicals stick;color identity;select .A:38 or .A:48 or .A:49 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:134 or .A:135 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-[(6-Chloro-5-cyanopyridin-3-yl)sulfamoyl]-5-methylfuran-2-carboxamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCmk000007RhkC | PDB:5SSB | ||||
| Method | X-ray diffraction | Resolution | 1.15 Å | Mutation | No | [68] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RMU or .RMU2 or .RMU3 or :3RMU;style chemicals stick;color identity;select .A:38 or .A:48 or .A:49 or .A:50 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:134 or .A:135 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[(4-bromo-3-fluorophenyl)methylsulfonyl]pyrazolo[1,5-a]pyridine-3-carboxamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCou000000a2Hm | PDB:5SS1 | ||||
| Method | X-ray diffraction | Resolution | 1.15 Å | Mutation | No | [69] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RJS or .RJS2 or .RJS3 or :3RJS;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:25 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160 or .A:164; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-{5-[(3-cyano-4-methylphenyl)sulfamoyl]-4-methyl-1,3-thiazol-2-yl}acetamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCnt000006kx7L | PDB:5SS2 | ||||
| Method | X-ray diffraction | Resolution | 1.15 Å | Mutation | No | [70] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RK0 or .RK02 or .RK03 or :3RK0;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:38 or .A:47 or .A:48 or .A:49 or .A:50 or .A:52 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:133 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ALA21
3.271
ASP22
2.623
ILE23
2.615
VAL24
3.701
ALA38
2.733
GLY47
4.745
GLY48
2.227
VAL49
2.612
ALA50
4.310
ALA52
1.989
PRO125
2.418
LEU126
2.456
|
|||||
| Ligand Name: N-{5-[(3-cyanophenyl)sulfamoyl]-4-methyl-1,3-thiazol-2-yl}propanamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCnu000001eLaQ | PDB:5SS3 | ||||
| Method | X-ray diffraction | Resolution | 1.15 Å | Mutation | No | [71] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RK9 or .RK92 or .RK93 or :3RK9;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:25 or .A:38 or .A:47 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ALA21
3.340
ASP22
1.632
ILE23
2.278
VAL24
3.144
GLU25
4.967
ALA38
3.126
GLY47
4.864
GLY48
2.382
VAL49
3.091
ALA52
2.084
PRO125
2.400
LEU126
2.458
|
|||||
| Ligand Name: [(1r,3r)-3-{[(Thieno[2,3-c]pyridine-5-carbonyl)amino]methyl}cyclobutyl]acetic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINClv000001jcNa - (r,r) isomer | PDB:5SSA | ||||
| Method | X-ray diffraction | Resolution | 1.15 Å | Mutation | No | [72] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RM6 or .RM62 or .RM63 or :3RM6;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:129 or .A:130 or .A:131 or .A:136 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: [3-(5-Hydroxy-1,2,4-oxadiazol-3-yl)azetidin-1-yl][5-(methylamino)pyrazin-2-yl]methanone | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCk500000doQ8X | PDB:5SSC | ||||
| Method | X-ray diffraction | Resolution | 1.15 Å | Mutation | No | [73] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RNC or .RNC2 or .RNC3 or :3RNC;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:25 or .A:48 or .A:49 or .A:52 or .A:55 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:136 or .A:153 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160 or .A:164; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP22
2.222
ILE23
3.456
VAL24
3.262
GLU25
4.981
GLY48
2.287
VAL49
2.952
ALA52
2.631
LYS55
4.994
PRO125
3.238
LEU126
1.731
ALA129
3.253
|
|||||
| Ligand Name: 2-(4-Bromo-2-oxo-1,2-dihydropyridin-1-yl)acetic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with NCL-00024773 | PDB:5S45 | ||||
| Method | X-ray diffraction | Resolution | 1.16 Å | Mutation | No | [5] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .W3D or .W3D2 or .W3D3 or :3W3D;style chemicals stick;color identity;select .A:129 or .A:130 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 7,8-Dihydro-5H-pyrano[4,3-B]pyridin-3-amine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z1613477500 | PDB:5S1S | ||||
| Method | X-ray diffraction | Resolution | 1.16 Å | Mutation | No | [5] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WQJ or .WQJ2 or .WQJ3 or :3WQJ;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:125 or .A:154 or .A:155 or .A:156; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-(2-propyltetrazol-5-yl)furan-2-carboxamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z57446103 | PDB:5S3F | ||||
| Method | X-ray diffraction | Resolution | 1.16 Å | Mutation | No | [5] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .W1J or .W1J2 or .W1J3 or :3W1J;style chemicals stick;color identity;select .A:129 or .A:130 or .A:133 or .A:134 or .A:135 or .A:136 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-methyl-4-sulfamoylbenzamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z165170770 | PDB:5S39 | ||||
| Method | X-ray diffraction | Resolution | 1.16 Å | Mutation | No | [5] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .W0Y or .W0Y2 or .W0Y3 or :3W0Y;style chemicals stick;color identity;select .A:22 or .A:24 or .A:48 or .A:49 or .A:52 or .A:129 or .A:130 or .A:131 or .A:156; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (5-Bromopyridin-3-yl)methanamine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z3034471507 | PDB:5S1C | ||||
| Method | X-ray diffraction | Resolution | 1.17 Å | Mutation | No | [5] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WPV or .WPV2 or .WPV3 or :3WPV;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:156; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-Acetamidothiazole | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with AB-601_30915014 | PDB:5S1E | ||||
| Method | X-ray diffraction | Resolution | 1.17 Å | Mutation | No | [5] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WPY or .WPY2 or .WPY3 or :3WPY;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:125 or .A:154 or .A:155 or .A:156; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 6-(Ethylamino)pyridine-3-carbonitrile | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z219104216 | PDB:5S3K | ||||
| Method | X-ray diffraction | Resolution | 1.17 Å | Mutation | No | [5] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RZS or .RZS2 or .RZS3 or :3RZS;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:156; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-(1H-1,3-benzodiazol-2-ylmethyl)-2-methylpropanamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z26781943 | PDB:5S32 | ||||
| Method | X-ray diffraction | Resolution | 1.17 Å | Mutation | No | [5] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSF
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .W0V or .W0V2 or .W0V3 or :3W0V;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:25 or .A:48 or .A:49 or .A:52 or .A:55 or .A:156; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: [1,2,4]Triazolo[4,3-a]pyridin-3-amine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with SF005 | PDB:5S4G | ||||
| Method | X-ray diffraction | Resolution | 1.17 Å | Mutation | No | [5] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .W3S or .W3S2 or .W3S3 or :3W3S;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:156; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-(2-hydroxyethyl)-1H-pyrazole-4-carboxamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z1562205518 | PDB:5S3A | ||||
| Method | X-ray diffraction | Resolution | 1.18 Å | Mutation | No | [5] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .W17 or .W172 or .W173 or :3W17;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:156; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-carbamoylpiperidine-4-carboxylic Acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with SF048 | PDB:5S4H | ||||
| Method | X-ray diffraction | Resolution | 1.18 Å | Mutation | No | [5] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .W3V or .W3V2 or .W3V3 or :3W3V;style chemicals stick;color identity;select .A:38 or .A:47 or .A:48 or .A:49 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:132 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-amino-N-(1,3-thiazol-2-yl)acetamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with STK497968 | PDB:5S1M | ||||
| Method | X-ray diffraction | Resolution | 1.18 Å | Mutation | No | [5] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DE5 or .DE52 or .DE53 or :3DE5;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:125 or .A:154 or .A:155 or .A:156; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2H-chromene-3-carboxamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z145120524 | PDB:5S22 | ||||
| Method | X-ray diffraction | Resolution | 1.18 Å | Mutation | No | [5] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WRJ or .WRJ2 or .WRJ3 or :3WRJ;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:25 or .A:48 or .A:49 or .A:52 or .A:55 or .A:156; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2R)-2-(2-fluorophenoxy)propanoic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z65532537 | PDB:5S30 | ||||
| Method | X-ray diffraction | Resolution | 1.19 Å | Mutation | No | [5] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .W0P or .W0P2 or .W0P3 or :3W0P;style chemicals stick;color identity;select .A:126 or .A:129 or .A:130 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-Phenyl-3-pyridin-3-ylurea | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z44592329 | PDB:5S2F | ||||
| Method | X-ray diffraction | Resolution | 1.19 Å | Mutation | No | [5] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .K0G or .K0G2 or .K0G3 or :3K0G;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:25 or .A:28 or .A:48 or .A:49 or .A:52 or .A:55 or .A:56 or .A:130 or .A:133 or .A:134 or .A:135 or .A:136 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-(1,3,5-trimethyl-1H-pyrazol-4-yl)acetamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z287484230 | PDB:5S3N | ||||
| Method | X-ray diffraction | Resolution | 1.19 Å | Mutation | No | [5] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSFL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .W1V or .W1V2 or .W1V3 or :3W1V;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:154 or .A:155 or .A:156; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3(2H)-Pyridazinone | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z3219959731 | PDB:5S4B | ||||
| Method | X-ray diffraction | Resolution | 1.19 Å | Mutation | No | [5] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSFL
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .W3G or .W3G2 or .W3G3 or :3W3G;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:156; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-{[(1-methyl-1H-pyrazol-3-yl)carbonyl]amino}benzoic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z2856434892 | PDB:5S3H | ||||
| Method | X-ray diffraction | Resolution | 1.19 Å | Mutation | No | [5] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSFL
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .W1M or .W1M2 or .W1M3 or :3W1M;style chemicals stick;color identity;select .A:129 or .A:130 or .A:133 or .A:134 or .A:135 or .A:136 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-Acetylphenoxyacetic acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z2856434937 | PDB:5S3C | ||||
| Method | X-ray diffraction | Resolution | 1.19 Å | Mutation | No | [5] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSFL
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .W1D or .W1D2 or .W1D3 or :3W1D;style chemicals stick;color identity;select .A:56 or .A:57 or .A:58 or .A:60 or .A:86 or .A:87; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-Bromo-2-hydroxypyridine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with NCL-00023825 | PDB:5S41 | ||||
| Method | X-ray diffraction | Resolution | 1.19 Å | Mutation | No | [5] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HGQ or .HGQ2 or .HGQ3 or :3HGQ;style chemicals stick;color identity;select .A:22 or .A:23 or .A:48 or .A:49 or .A:52 or .A:156; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-iodo-3H-pyridin-2-one | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with NCL-00023824 | PDB:5S40 | ||||
| Method | X-ray diffraction | Resolution | 1.19 Å | Mutation | No | [5] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSFL
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HHQ or .HHQ2 or .HHQ3 or :3HHQ;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:156; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Hydantoin | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z57131035 | PDB:5S46 | ||||
| Method | X-ray diffraction | Resolution | 1.19 Å | Mutation | No | [5] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSFL
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HYN or .HYN2 or .HYN3 or :3HYN;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:154 or .A:155 or .A:156; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: N-(4-methoxyphenyl)-N'-pyridin-4-ylurea | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z321318226 | PDB:5S2G | ||||
| Method | X-ray diffraction | Resolution | 1.19 Å | Mutation | No | [5] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JHJ or .JHJ2 or .JHJ3 or :3JHJ;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:25 or .A:48 or .A:49 or .A:52 or .A:55 or .A:156; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-(4-methyl-1,3-thiazol-2-yl)propanamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z30820160 | PDB:5S3D | ||||
| Method | X-ray diffraction | Resolution | 1.19 Å | Mutation | No | [5] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSF
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JFP or .JFP2 or .JFP3 or :3JFP;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:125 or .A:154 or .A:155 or .A:156; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: N-Methyl-1-(1-phenyl-1H-pyrazol-4-YL)methanamine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z102768020 | PDB:5S3O | ||||
| Method | X-ray diffraction | Resolution | 1.19 Å | Mutation | No | [5] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .W1Y or .W1Y2 or .W1Y3 or :3W1Y;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:25 or .A:48 or .A:49 or .A:52 or .A:156; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 5-Methoxybenzo[d]thiazol-2-amine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z1954800564 | PDB:5S37 | ||||
| Method | X-ray diffraction | Resolution | 1.22 Å | Mutation | No | [5] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NZ1 or .NZ12 or .NZ13 or :3NZ1;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:125 or .A:154 or .A:155 or .A:156; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: Lactic Acid | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z1741982441 | PDB:5S4D | ||||
| Method | X-ray diffraction | Resolution | 1.22 Å | Mutation | No | [5] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LAC or .LAC2 or .LAC3 or :3LAC;style chemicals stick;color identity;select .A:126 or .A:129 or .A:130 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 4-Methanesulfonamidobenzamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z45656995 | PDB:5S3M | ||||
| Method | X-ray diffraction | Resolution | 1.26 Å | Mutation | No | [5] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSF
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .S2S or .S2S2 or .S2S3 or :3S2S;style chemicals stick;color identity;select .A:22 or .A:23 or .A:48 or .A:49 or .A:52 or .A:126 or .A:129 or .A:130 or .A:154 or .A:155 or .A:156 or .A:157; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-(1H-1,3-benzodiazol-2-ylmethyl)butanamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z26781952 | PDB:5S2Q | ||||
| Method | X-ray diffraction | Resolution | 1.28 Å | Mutation | No | [5] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .W0A or .W0A2 or .W0A3 or :3W0A;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:25 or .A:28 or .A:48 or .A:49 or .A:52 or .A:55 or .A:156; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 7-fluoro-N,2-dimethylquinoline-3-carboxamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z199959602 | PDB:5S29 | ||||
| Method | X-ray diffraction | Resolution | 1.30 Å | Mutation | No | [5] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WRY or .WRY2 or .WRY3 or :3WRY;style chemicals stick;color identity;select .A:22 or .A:23 or .A:24 or .A:25 or .A:48 or .A:49 or .A:52 or .A:55 or .A:156; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (3R,4S)-4-(3-methoxyphenyl)oxan-3-amine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with POB0140 | PDB:5S3Z | ||||
| Method | X-ray diffraction | Resolution | 1.31 Å | Mutation | No | [5] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .W34 or .W342 or .W343 or :3W34;style chemicals stick;color identity;select .A:30 or .A:31 or .A:32 or .A:33 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 3-[(2-methyl-1,3-thiazol-4-yl)methyl]-3H-purin-6-amine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000089254160_N3 | PDB:5RSJ | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .W5A or .W5A2 or .W5A3 or :3W5A;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:38 or .A:48 or .A:49 or .A:50 or .A:52 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ALA21
3.478
ASP22
2.503
ILE23
2.050
VAL24
2.646
ALA38
2.897
GLY48
2.950
VAL49
2.911
ALA50
4.691
ALA52
2.880
PRO125
2.689
LEU126
3.089
|
|||||
| Ligand Name: 3-[(3-methoxy-1,2-oxazol-5-yl)methyl]-3H-purin-6-amine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000901381520_N3 | PDB:5RSK | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .W57 or .W572 or .W573 or :3W57;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:130 or .A:131 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-{3-[(3S)-oxolan-3-yl]propyl}-3H-purin-6-amine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000400552187_N3 | PDB:5RVG | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .W8J or .W8J2 or .W8J3 or :3W8J;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:74 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160 or .A:164; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ALA21
3.226
ASP22
2.432
ILE23
1.935
VAL24
2.458
GLY48
3.057
VAL49
2.352
ALA52
2.979
ILE69
2.860
ALA70
2.316
THR71
1.810
ASN72
2.298
GLY73
2.625
PRO74
4.680
|
|||||
| Ligand Name: 3-{[(2R)-oxolan-2-yl]methyl}-3H-purin-6-amine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000082473428_N3 | PDB:5RVF | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .W8D or .W8D2 or .W8D3 or :3W8D;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-[(5-chloropyridin-2-yl)methyl]-3H-purin-6-amine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000559260078 | PDB:5SOS | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WWS or .WWS2 or .WWS3 or :3WWS;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:38 or .A:48 or .A:49 or .A:50 or .A:52 or .A:53 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:130 or .A:131 or .A:132 or .A:154 or .A:155 or .A:156; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ALA21
3.790
ASP22
2.881
ILE23
2.525
VAL24
3.036
ALA38
2.728
GLY48
3.153
VAL49
2.426
ALA50
4.992
ALA52
2.603
LEU53
4.793
PRO125
2.940
|
|||||
| Ligand Name: 3-{[3-(trifluoromethyl)phenyl]methyl}-3H-purin-6-amine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000110510893 | PDB:5SOR | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WWP or .WWP2 or .WWP3 or :3WWP;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160 or .A:161 or .A:164; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 3-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-3H-purin-6-amine | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000681764827 | PDB:5SP0 | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WY7 or .WY72 or .WY73 or :3WY7;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:125 or .A:126 or .A:129 or .A:130 or .A:131 or .A:136 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 4-[2-(6-amino-3H-purin-3-yl)ethoxy]benzonitrile | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000043461211 | PDB:5SOX | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [11] |
| PDB Sequence |
VNSFSGYLKL
12 TDNVYIKNAD22 IVEEAKKVKP32 TVVVNAANVY42 LKHGGGVAGA52 LNKATNNAMQ 62 VESDDYIATN72 GPLKVGGSCV82 LSGHNLAKHC92 LHVVGPNVNK102 GEDIQLLKSA 112 YENFNQHEVL122 LAPLLSAGIF132 GADPIHSLRV142 CVDTVRTNVY152 LAVFDKNLYD 162 KLVSSFL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WXJ or .WXJ2 or .WXJ3 or :3WXJ;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:25 or .A:48 or .A:49 or .A:52 or .A:125 or .A:130 or .A:154 or .A:155 or .A:156 or .A:157; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (3S)-N-methyl-6-oxo-3,6-dihydropyridine-3-carboxamide | Ligand Info | |||||
| Structure Description | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with EN300-52144 | PDB:5S1U | ||||
| Method | X-ray diffraction | Resolution | 1.08 Å | Mutation | No | [5] |
| PDB Sequence |
SFSGYLKLTD
14 NVYIKNADIV24 EEAKKVKPTV34 VVNAANVYLK44 HGGGVAGALN54 KATNNAMQVE 64 SDDYIATNGP74 LKVGGSCVLS84 GHNLAKHCLH94 VVGPNVNKGE104 DIQLLKSAYE 114 NFNQHEVLLA124 PLLSAGIFGA134 DPIHSLRVCV144 DTVRTNVYLA154 VFDKNLYDKL 164 VSSFL
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WQM or .WQM2 or .WQM3 or :3WQM;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:24 or .A:48 or .A:49 or .A:52 or .A:125 or .A:154 or .A:155 or .A:156; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Acriflavine, a clinically approved drug, inhibits SARS-CoV-2 and other betacoronaviruses. Cell Chem Biol. 2022 May 19;29(5):774-784.e8. | ||||
| REF 2 | High-throughput screening identifies established drugs as SARS-CoV-2 PLpro inhibitors. Protein Cell. 2021 Nov;12(11):877-888. | ||||
| REF 3 | Structural Insights into Plasticity and Discovery of Remdesivir Metabolite GS-441524 Binding in SARS-CoV-2 Macrodomain. ACS Med Chem Lett. 2021 Mar 16;12(4):603-609. | ||||
| REF 4 | Crystal structures of SARS-CoV-2 ADP-ribose phosphatase: from the apo form to ligand complexes. IUCrJ. 2020 Jul 17;7(Pt 5):814-824. | ||||
| REF 5 | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv. 2021 Apr 14;7(16):eabf8711. | ||||
| REF 6 | Binding Adaptation of GS-441524 Diversifies Macro Domains and Downregulates SARS-CoV-2 de-MARylation Capacity. J Mol Biol. 2022 Aug 30;434(16):167720. | ||||
| REF 7 | Crystal structure of SARS-CoV-2 papain-like protease. Acta Pharm Sin B. 2021 Jan;11(1):237-245. | ||||
| REF 8 | Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ADP-ribose at pH 9 (P43 crystal form) | ||||
| REF 9 | Potent, Novel SARS-CoV-2 PLpro Inhibitors Block Viral Replication in Monkey and Human Cell Cultures. bioRxiv. 2021 Feb 15:2021.02.13.431008. | ||||
| REF 10 | Viral macrodomains: a structural and evolutionary assessment of the pharmacological potential. Open Biol. 2020 Nov;10(11):200237. | ||||
| REF 11 | Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 Macrodomain of SARS-CoV-2. bioRxiv. 2022 Jul 28:2022.06.27.497816. | ||||
| REF 12 | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5551426009 - (S) isomer | ||||
| REF 13 | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with PTERA_A26A - (S) isomer | ||||
| REF 14 | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2890189003 | ||||
| REF 15 | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with PTERA_A05 - (R) isomer | ||||
| REF 16 | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with PTERA_A01A - (S) isomer | ||||
| REF 17 | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with PTERA_A25A - (S) isomer | ||||
| REF 18 | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z431872694 | ||||
| REF 19 | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z1343520564 | ||||
| REF 20 | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z1367095370 | ||||
| REF 21 | PanDDA analysis -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4718398507 - (R,S) isomer | ||||
| REF 22 | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5281440906 - (R,S) and (S,R) isomers | ||||
| REF 23 | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5373433775 - (R) isomer | ||||
| REF 24 | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5198562500 - (R,R) and (R,S) isomers | ||||
| REF 25 | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4175156780 - (R) isomer | ||||
| REF 26 | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5198562533 - (R,R) isomer | ||||
| REF 27 | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5198562530 - (R) isomer | ||||
| REF 28 | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5198562509 - (R) and (S) isomers | ||||
| REF 29 | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5340019182 - (R) isomer | ||||
| REF 30 | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5198562523 - (S) isomer | ||||
| REF 31 | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5373433723 - (S) isomer | ||||
| REF 32 | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5265428218 | ||||
| REF 33 | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5198562503 - (R) isomer | ||||
| REF 34 | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2614735107 - (R) and (S) isomers | ||||
| REF 35 | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5265428226 | ||||
| REF 36 | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5198562791 - (R) isomer | ||||
| REF 37 | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5265470867 - pyrimido-indole core only | ||||
| REF 38 | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5265428403 | ||||
| REF 39 | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2364914118 - (S) isomer | ||||
| REF 40 | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2466029596 - (R) and (S) isomers | ||||
| REF 41 | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z3860662215 - (R) and (S) isomers | ||||
| REF 42 | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5352447655 - (R,R) isomer | ||||
| REF 43 | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4158218973 - (S,S) isomer | ||||
| REF 44 | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z3831836449 - (R) isomer | ||||
| REF 45 | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5459166256 - (R,R) and (S,S) isomers | ||||
| REF 46 | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5459166285 - (R,R) and (S,S) isomers | ||||
| REF 47 | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCm4000007vvRA - (R,S) isomer | ||||
| REF 48 | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894382 - (R,S) isomer | ||||
| REF 49 | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCkk00000cjQyM - (R,S) isomer | ||||
| REF 50 | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCns000000RJoU | ||||
| REF 51 | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCn500000bifGU | ||||
| REF 52 | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCpv000006Li5M - (R,R) isomer | ||||
| REF 53 | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCow000000AiWv - (R) isomer | ||||
| REF 54 | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCpE000000mAwk - (S) isomer | ||||
| REF 55 | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCny000002NPIr | ||||
| REF 56 | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5198562519 - (R) and (S) isomers | ||||
| REF 57 | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINClf00000cdzal | ||||
| REF 58 | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z1423250928 | ||||
| REF 59 | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCoj00000doMWF | ||||
| REF 60 | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2890182452 | ||||
| REF 61 | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCoD000001aHBe | ||||
| REF 62 | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCno00000broQT | ||||
| REF 63 | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCpx000006Mh4L - (S) isomer | ||||
| REF 64 | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCn9000000uj1v | ||||
| REF 65 | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5459166291 | ||||
| REF 66 | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5459166300 | ||||
| REF 67 | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCmr000000sTGN | ||||
| REF 68 | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCmk000007RhkC | ||||
| REF 69 | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCou000000a2Hm | ||||
| REF 70 | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCnt000006kx7L | ||||
| REF 71 | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCnu000001eLaQ | ||||
| REF 72 | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINClv000001jcNa - (r,r) isomer | ||||
| REF 73 | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCk500000doQ8X | ||||
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