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 |
|||||
|
|
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
|
|||||
| 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
|
|||||
|
|
||||||
| 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
|
|||||
|
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
|
||||||
| 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
|
|||||
|
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
|
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
|
|||||
| 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
|
|||||
|
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
|
||||||
| 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
|
|||||
|
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
|
||||||
| 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
|
|||||
|
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
|
||||||
| 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
|
|||||
|
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
|
||||||
| 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
|
|||||
|
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
|
||||||
| 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
|
|||||
|
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
|
||||||
| 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
|
|||||
|
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
|
||||||
| 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
|
|||||
|
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
|
||||||
| 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
|
|||||
|
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
|
||||||
| 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
|
|||||
|
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
|
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
|
|||||
| 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
|
|||||
|
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
|
||||||
| 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 |
|||||
|
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
|
||||||
| 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
|
|||||
|
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
|
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
|
|||||
| 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
|
|||||
|
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
|
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
|
|||||
| 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
|
|||||
|
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
|
||||||
| 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
|
||||||
| 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
|
|||||
|
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
|
||||||
| 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
|
|||||
|
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
|
||||||
| 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
|
|||||
|
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
|
||||||
| 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
|
|||||
|
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
|
||||||
| 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
|
||||||
| 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
|
||||||
| 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
|
||||||
| 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
|
||||||
| 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
|
||||||
| 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
|
|||||
|
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
|
|||||
|
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
|
|||||
|
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
|
|||||
|
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
|
|||||
|
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
|
||||||
| 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
|
|||||
|
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
|
||||||
| 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
|
|||||
|
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
|
||||||
| 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
|
|||||
|
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
|
|||||
|
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
|
|||||
|
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
|
|||||
|
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
|
|||||
|
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
|
|||||
|
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
|
|||||
|
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
|
||||||
| 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
|
|||||
|
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
|
|||||
|
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
|
|||||
|
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
|
|||||
|
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
|
|||||
|
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
|
||||||
| 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
|
||||||
| 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
|
|||||
|
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
|
||||||
| 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
|
|||||
|
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
|
|||||
|
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
|
|||||
|
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
|
|||||
|
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
|
|||||
|
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
|
|||||
|
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
|
|||||
|
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
|
|||||
|
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
|
||||||
| 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
|
|||||
|
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
|
||||||
| 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
|
|||||
|
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
|
||||||
| 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
|
|||||
|
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
|
||||||
| 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
|
|||||
|
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
|
||||||
| 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
|
|||||
|
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
|
||||||
| 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 | |||