Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T83904 | Target Info | |||
| Target Name | NAD-dependent deacetylase sirtuin-2 (SIRT2) | ||||
| Synonyms | SIR2like protein 2; SIR2L2; SIR2L; SIR2-like protein 2; Regulatory protein SIR2 homolog 2; NADdependent protein deacetylase sirtuin2; NAD-dependent protein deacetylase sirtuin-2 | ||||
| Target Type | Patented-recorded Target | ||||
| Gene Name | SIRT2 | ||||
| Biochemical Class | Carbon-nitrogen hydrolase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Nicotinamide | Ligand Info | |||||
| Structure Description | Human Sirt2 in complex with ADP ribose and nicotinamide | PDB:4RMJ | ||||
| Method | X-ray diffraction | Resolution | 1.87 Å | Mutation | No | [1] |
| PDB Sequence |
MERLLDELTL
64 EGVARYMQSE74 RCRRVICLVG84 AGISTSAGIP94 DFRSPSTGLY104 DNLEKYHLPY 114 PEAIFEISYF124 KKHPEPFFAL134 AKELYPGQFK144 PTICHYFMRL154 LKDKGLLLRC 164 YTQNIDTLER174 IAGLEQEDLV184 EAHGTFYTSH194 CVSASCRHEY204 PLSWMKEKIF 214 SEVTPKCEDC224 QSLVKPDIVF234 FGESLPARFF244 SCMQSDFLKV254 DLLLVMGTSL 264 QVQPFASLIS274 KAPLSTPRLL284 INKEKAGQSD294 PFLGMIMGLG304 GGMDFDSKKA 314 YRDVAWLGEC324 DQGCLALAEL334 LGWKKELEDL344 VRREHASIDA354 Q |
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Quercetin | Ligand Info | |||||
| Structure Description | Human Sirt2 in complex with ADP-ribose and the inhibitor quercetin | PDB:6QCN | ||||
| Method | X-ray diffraction | Resolution | 2.23 Å | Mutation | No | [2] |
| PDB Sequence |
RLLDELTLEG
66 VARYMQSERC76 RRVICLVGAG86 ISTSAGIPDF96 RSPSTGLYDN106 LEKYHLPYPE 116 AIFEISYFKK126 HPEPFFALAK136 ELYPGQFKPT146 ICHYFMRLLK156 DKGLLLRCYT 166 QNIDTLERIA176 GLEQEDLVEA186 HGTFYTSHCV196 SASCRHEYPL206 SWMKEKIFSE 216 VTPKCEDCQS226 LVKPDIVFFG236 ESLPARFFSC246 MQSDFLKVDL256 LLVMGTSLQV 266 QPFASLISKA276 PLSTPRLLIN286 KEKAGQSDPF296 LGMIMGLGGG306 MDFDSKKAYR 316 DVAWLGECDQ326 GCLALAELLG336 WKKELEDLVR346 REHASIDAQ
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| Ligand Name: Adenosine-5-diphosphoribose | Ligand Info | |||||
| Structure Description | Crystal structure of Sirt2-ADPR at an improved resolution | PDB:5D7O | ||||
| Method | X-ray diffraction | Resolution | 1.63 Å | Mutation | No | [3] |
| PDB Sequence |
RLLDELTLEG
66 VARYMQSERC76 RRVICLVGAG86 ISTSAGIPDF96 RSPSTGLYDN106 LEKYHLPYPE 116 AIFEISYFKK126 HPEPFFALAK136 ELYPGQFKPT146 ICHYFMRLLK156 DKGLLLRCYT 166 QNIDTLERIA176 GLEQEDLVEA186 HGTFYTSHCV196 SASCRHEYPL206 SWMKEKIFSE 216 VTPKCEDCQS226 LVKPDIVFFG236 ESLPARFFSC246 MQSDFLKVDL256 LLVMGTSLQV 266 QPFASLISKA276 PLSTPRLLIN286 KEKAGQSDPF296 LGMIMGLGGG306 MDFDSKKAYR 316 DVAWLGECDQ326 GCLALAELLG336 WKKELEDLVR346 REHASIDAQ
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .AR6 or .AR62 or .AR63 or :3AR6;style chemicals stick;color identity;select .A:84 or .A:85 or .A:86 or .A:89 or .A:90 or .A:95 or .A:96 or .A:97 or .A:98 or .A:104 or .A:167 or .A:168 or .A:187 or .A:233 or .A:235 or .A:261 or .A:262 or .A:263 or .A:264 or .A:266 or .A:285 or .A:286 or .A:287 or .A:288 or .A:322 or .A:323 or .A:324; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLY84
3.266
ALA85
2.820
GLY86
3.306
THR89
2.945
SER90
4.705
ASP95
3.271
PHE96
2.764
ARG97
2.714
SER98
4.007
TYR104
2.721
GLN167
3.080
ASN168
4.233
HIS187
2.842
VAL233
4.991
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Myristic acid | Ligand Info | |||||
| Structure Description | Sirtuin 2 protein with H3K18 myristoylated peptide | PDB:6L65 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [4] |
| PDB Sequence |
ERLLDELTLE
65 GVARYMQSER75 CRRVICLVGA85 GISTSAGIPD95 FRSPSTGLKY110 HLPYPEAIFE 120 ISYFKKHPEP130 FFALAKELYP140 GQFKPTICHY150 FMRLLKDKGL160 LLRCYTQNID 170 TLERIAGLEQ180 EDLVEAHGTF190 YTSHCVSASC200 RHEYPLSWMK210 EKIFSEVTPK 220 CENCQSLVKP230 DIVFFGESLP240 ARFFSCMQSD250 FLKVDLLLVM260 GTSLQVQPFA 270 SLISKAPLST280 PRLLINKEKA290 GQSDPFLGMD308 FDSKKAYRDV318 AWLGECDQGC 328 LALAELLGWK338 KELEDLVRRE348 HASIDAQ
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MYR or .MYR2 or .MYR3 or :3MYR;style chemicals stick;color identity;select .A:96 or .A:119 or .A:131 or .A:135 or .A:138 or .A:139 or .A:140 or .A:143 or .A:167 or .A:169 or .A:170 or .A:187 or .A:190 or .A:232 or .A:233 or .A:235; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Nicotinamide-Adenine-Dinucleotide | Ligand Info | |||||
| Structure Description | Crystal structure of human Sirt2 in complex with a brominated 2nd generation SirReal inhibitor and NAD+ | PDB:5DY4 | ||||
| Method | X-ray diffraction | Resolution | 1.77 Å | Mutation | No | [5] |
| PDB Sequence |
GHMERLLDEL
62 TLEGVARYMQ72 SERCRRVICL82 VGAGISTSAG92 IPDFRSGLYD105 NLEKYHLPYP 115 EAIFEISYFK125 KHPEPFFALA135 KELYPGQFKP145 TICHYFMRLL155 KDKGLLLRCY 165 TQNIDTLERI175 AGLEQEDLVE185 AHGTFYTSHC195 VSASCRHEYP205 LSWMKEKIFS 215 EVTPKCEDCQ225 SLVKPDIVFF235 GESLPARFFS245 CMQSDFLKVD255 LLLVMGTSLQ 265 VQPFASLISK275 APLSTPRLLI285 NKEKAGQSDP295 FLGMIMGLGG305 GMDFDSKKAY 315 RDVAWLGECD325 QGCLALAELL335 GWKKELEDLV345 RREHASIDAQ355 S |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NAD or .NAD2 or .NAD3 or :3NAD;style chemicals stick;color identity;select .A:83 or .A:84 or .A:85 or .A:86 or .A:88 or .A:89 or .A:90 or .A:93 or .A:94 or .A:95 or .A:96 or .A:97 or .A:167 or .A:168 or .A:169 or .A:170 or .A:187 or .A:261 or .A:262 or .A:263 or .A:264 or .A:266 or .A:285 or .A:286 or .A:287 or .A:288 or .A:322 or .A:323 or .A:324; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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VAL83
4.985
GLY84
3.068
ALA85
3.025
GLY86
3.279
SER88
3.756
THR89
2.809
SER90
4.660
ILE93
3.637
PRO94
3.298
ASP95
3.183
PHE96
3.872
ARG97
2.882
GLN167
2.489
ASN168
3.306
ILE169
2.887
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Carba-Nicotinamide-Adenine-Dinucleotide | Ligand Info | |||||
| Structure Description | Sirt2 in complex with a myristoyl peptide | PDB:4X3P | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [6] |
| PDB Sequence |
GSQKERLLDE
61 LTLEGVARYM71 QSERCRRVIC81 LVGAGISTSA91 GIPDFRSPST101 GLYDNLEKYH 111 LPYPEAIFEI121 SYFKKHPEPF131 FALAKELYPG141 QFKPTICHYF151 MRLLKDKGLL 161 LRCYTQNIDT171 LERIAGLEQE181 DLVEAHGTFY191 TSHCVSASCR201 HEYPLSWMKE 211 KIFSEVTPKC221 EDCQSLVKPD231 IVFFGESLPA241 RFFSCMQSDF251 LKVDLLLVMG 261 TSLQVQPFAS271 LISKAPLSTP281 RLLINKEKAG291 QSDPFLGGMD308 FDSKKAYRDV 318 AWLGECDQGC328 LALAELLGWK338 KELEDLVRRE348 HASIDAQ
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CNA or .CNA2 or .CNA3 or :3CNA;style chemicals stick;color identity;select .A:84 or .A:85 or .A:86 or .A:88 or .A:89 or .A:90 or .A:93 or .A:94 or .A:95 or .A:96 or .A:97 or .A:98 or .A:103 or .A:167 or .A:168 or .A:169 or .A:170 or .A:187 or .A:261 or .A:262 or .A:263 or .A:264 or .A:265 or .A:266 or .A:285 or .A:286 or .A:287 or .A:288 or .A:322 or .A:323 or .A:324; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLY84
3.302
ALA85
2.673
GLY86
3.239
SER88
3.868
THR89
2.838
SER90
4.858
ILE93
3.703
PRO94
3.095
ASP95
3.215
PHE96
2.917
ARG97
2.878
SER98
3.799
LEU103
4.376
GLN167
2.659
ASN168
3.306
ILE169
2.825
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Alpha-Aminoisobutyric Acid | Ligand Info | |||||
| Structure Description | Human SIRT2 in complex with myristoyl thiourea inhibitor, No.23 | PDB:7BOT | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [7] |
| PDB Sequence |
ERLLDELTLE
65 GVARYMQSER75 CRRVICLVGA85 GISTSAGIPD95 FRSPYDNLEK109 LPYPEAIFEI 121 SYFKKHPEPF131 FALAKELYPG141 QFKPTICHYF151 MRLLKDKGLL161 LRCYTQNIDT 171 LERIAGLEQE181 DLVEAHGTFY191 TSHCVSASCR201 HEYPLSWMKE211 KIFSEVTPKC 221 EDCLVKPDIV233 FFGESLPARF243 FSCMQSDFLK253 VDLLLVMGTS263 LQVQPFASLI 273 SKAPLSTPRL283 LINKEKAGMD308 FDSKKAYRDV318 AWLGECDQGC328 LALAELLGWK 338 KELEDLVRRE348 HASIDAQ
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .AIB or .AIB2 or .AIB3 or :3AIB;style chemicals stick;color identity;select .A:235 or .A:236 or .A:266 or .A:267; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-((3-Phenethoxyphenyl)Amino)Benzamide | Ligand Info | |||||
| Structure Description | Crystal structure of human Sirtuin 2 in complex with a selective inhibitor | PDB:5Y5N | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [8] |
| PDB Sequence |
GEADMDFLRN
43 LFSQTLSLGS53 QKERLLDELT63 LEGVARYMQS73 ERCRRVICLV83 GAGISTSAGI 93 PDFRSPHLPY114 PEAIFEISYF124 KKHPEPFFAL134 AKELYPGQFK144 PTICHYFMRL 154 LKDKGLLLRC164 YTQNIDTLER174 IAGLEQEDLV184 EAHGTFYTSH194 CVSASCRHEY 204 PLSWMKEKIF214 SEVTPKCEDC224 QSLVKPDIVF234 FGESLPARFF244 SCMQSDFLKV 254 DLLLVMGTSL264 QVQPFASLIS274 KAPLSTPRLL284 INKEKAYRDV318 AWLGECDQGC 328 LALAELLGWK338 KELEDLVRRE348 HASIDAQS
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8NO or .8NO2 or .8NO3 or :38NO;style chemicals stick;color identity;select .A:95 or .A:96 or .A:97 or .A:118 or .A:119 or .A:131 or .A:134 or .A:135 or .A:138 or .A:139 or .A:140 or .A:143 or .A:169 or .A:170 or .A:187 or .A:190 or .A:232 or .A:233 or .A:234 or .A:235; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N~2~-[3-(2-hydroxyethoxy)propanoyl]-N-phenyl-N~6~-tetradecanethioyl-L-lysinamide | Ligand Info | |||||
| Structure Description | SIRT2(56-356) with covalent intermediate between mechanism-based inhibitor Glucose-TM-1beta and 1'-SH ADP-ribose | PDB:6NR0 | ||||
| Method | X-ray diffraction | Resolution | 2.45 Å | Mutation | No | [9] |
| PDB Sequence |
ERLLDELTLE
65 GVARYMQSER75 CRRVICLVGA85 GISTSAGIPD95 FRSPSTGLYD105 NLEKYHLPYP 115 EAIFEISYFK125 KHPEPFFALA135 KELYPGQFKP145 TICHYFMRLL155 KDKGLLLRCY 165 TQNIDTLERI175 AGLEQEDLVE185 AHGTFYTSHC195 VSASCRHEYP205 LSWMKEKIFS 215 EVTPKCEDCQ225 SLVKPDIVFF235 GESLPARFFS245 CMQSDFLKVD255 LLLVMGTSLQ 265 VQPFASLISK275 APLSTPRLLI285 NKEKAGQGGG306 MDFDSKKAYR316 DVAWLGECDQ 326 GCLALAELLG336 WKKELEDLVR346 REHASIDAQ
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KXJ or .KXJ2 or .KXJ3 or :3KXJ;style chemicals stick;color identity;select .A:93 or .A:96 or .A:103 or .A:119 or .A:131 or .A:134 or .A:135 or .A:138 or .A:139 or .A:140 or .A:143 or .A:169 or .A:170 or .A:187 or .A:190 or .A:232 or .A:233 or .A:234 or .A:235 or .A:236 or .A:237 or .A:238 or .A:239 or .A:244 or .A:266 or .A:267 or .A:268; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ILE93
4.900
PHE96
3.527
LEU103
4.415
PHE119
2.836
PHE131
2.998
LEU134
3.490
ALA135
3.552
LEU138
2.558
TYR139
2.987
PRO140
2.505
PHE143
3.025
ILE169
3.048
ASP170
3.842
HIS187
3.114
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| Ligand Name: [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-sulfanyl-oxolan-2-yl]methyl hydrogen phosphate | Ligand Info | |||||
| Structure Description | SIRT2(56-356) with covalent intermediate between mechanism-based inhibitor Glucose-TM-1beta and 1'-SH ADP-ribose | PDB:6NR0 | ||||
| Method | X-ray diffraction | Resolution | 2.45 Å | Mutation | No | [9] |
| PDB Sequence |
ERLLDELTLE
65 GVARYMQSER75 CRRVICLVGA85 GISTSAGIPD95 FRSPSTGLYD105 NLEKYHLPYP 115 EAIFEISYFK125 KHPEPFFALA135 KELYPGQFKP145 TICHYFMRLL155 KDKGLLLRCY 165 TQNIDTLERI175 AGLEQEDLVE185 AHGTFYTSHC195 VSASCRHEYP205 LSWMKEKIFS 215 EVTPKCEDCQ225 SLVKPDIVFF235 GESLPARFFS245 CMQSDFLKVD255 LLLVMGTSLQ 265 VQPFASLISK275 APLSTPRLLI285 NKEKAGQGGG306 MDFDSKKAYR316 DVAWLGECDQ 326 GCLALAELLG336 WKKELEDLVR346 REHASIDAQ
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KXG or .KXG2 or .KXG3 or :3KXG;style chemicals stick;color identity;select .A:84 or .A:85 or .A:86 or .A:89 or .A:90 or .A:95 or .A:96 or .A:97 or .A:98 or .A:104 or .A:119 or .A:167 or .A:168 or .A:187 or .A:233 or .A:235 or .A:261 or .A:262 or .A:263 or .A:264 or .A:265 or .A:266 or .A:285 or .A:286 or .A:287 or .A:288 or .A:290 or .A:322 or .A:323 or .A:324 or .A:325; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLY84
2.755
ALA85
2.261
GLY86
2.714
THR89
2.104
SER90
3.939
ASP95
2.490
PHE96
2.344
ARG97
3.066
SER98
2.669
TYR104
4.427
PHE119
3.181
GLN167
2.451
ASN168
4.679
HIS187
1.218
VAL233
4.992
PHE235
3.363
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| Ligand Name: Sirt2-IN-6 | Ligand Info | |||||
| Structure Description | Crystal structure of Sirt2 in complex with selective inhibitor L5C | PDB:5YQO | ||||
| Method | X-ray diffraction | Resolution | 1.48 Å | Mutation | No | [10] |
| PDB Sequence |
GASGSERLLD
60 ELTLEGVARY70 MQSERCRRVI80 CLVGAGISTS90 AGIPDFRSPS100 TPYPEAIFEI 121 SYFKKHPEPF131 FALAKELYPG141 QFKPTICHYF151 MRLLKDKGLL161 LRCYTQNIDT 171 LERIAGLEQE181 DLVEAHGTFY191 TSHCVSASCR201 HEYPLSWMKE211 KIFSEVTPKC 221 EDCQSLVKPD231 IVFFGESLPA241 RFFSCMQSDF251 LKVDLLLVMG261 TSLQVQPFAS 271 LISKAPLSTP281 RLLINKEKAG291 QSDPFLGGMD308 FDSKKAYRDV318 AWLGECDQGC 328 LALAELLGWK338 KELEDLVRRE348 HASIDAQS
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .L5C or .L5C2 or .L5C3 or :3L5C;style chemicals stick;color identity;select .A:93 or .A:94 or .A:96 or .A:97 or .A:118 or .A:119 or .A:131 or .A:134 or .A:135 or .A:136 or .A:138 or .A:139 or .A:140 or .A:143 or .A:167 or .A:169 or .A:170 or .A:171 or .A:187 or .A:190 or .A:191 or .A:206 or .A:213 or .A:232 or .A:233 or .A:234 or .A:235 or .A:237 or .A:239 or .A:266 or .A:267 or .A:268 or .A:269; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ILE93
2.410
PRO94
3.931
PHE96
3.290
ARG97
1.847
ILE118
4.927
PHE119
2.497
PHE131
2.532
LEU134
3.304
ALA135
2.217
LYS136
4.848
LEU138
2.675
TYR139
2.502
PRO140
2.673
PHE143
2.544
GLN167
4.908
ILE169
2.190
ASP170
2.787
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| Ligand Name: 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[3-(phenoxymethyl)phenyl]ethanamide | Ligand Info | |||||
| Structure Description | Crystal structure of Sirt2 in complex with selective inhibitor A2I | PDB:5YQL | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [10] |
| PDB Sequence |
GASGSERLLD
60 ELTLEGVARY70 MQSERCRRVI80 CLVGAGISTS90 AGIPDFRSPS100 TGLLEKYHLP 113 YPEAIFEISY123 FKKHPEPFFA133 LAKELYPGQF143 KPTICHYFMR153 LLKDKGLLLR 163 CYTQNIDTLE173 RIAGLEQEDL183 VEAHGTFYTS193 HCVSASCRHE203 YPLSWMKEKI 213 FSEVTPKCED223 CQSLVKPDIV233 FFGESLPARF243 FSCMQSDFLK253 VDLLLVMGTS 263 LQVQPFASLI273 SKAPLSTPRL283 LINKEKAGQS293 DPFLGGMDFD310 SKKAYRDVAW 320 LGECDQGCLA330 LAELLGWKKE340 LEDLVRREHA350 SIDAQS
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .A2I or .A2I2 or .A2I3 or :3A2I;style chemicals stick;color identity;select .A:93 or .A:94 or .A:96 or .A:103 or .A:118 or .A:119 or .A:120 or .A:131 or .A:134 or .A:135 or .A:136 or .A:138 or .A:139 or .A:140 or .A:143 or .A:169 or .A:170 or .A:171 or .A:190 or .A:191 or .A:206 or .A:213 or .A:232 or .A:233 or .A:234 or .A:235; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ILE93
2.447
PRO94
4.528
PHE96
3.017
LEU103
3.486
ILE118
3.137
PHE119
2.671
GLU120
4.983
PHE131
2.704
LEU134
2.813
ALA135
2.365
LYS136
4.733
LEU138
2.757
TYR139
2.247
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|||||
| Ligand Name: N-[3-[[3-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanoylamino]phenyl]methoxy]phenyl]-1-methyl-pyrazole-4-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of Sirt2 in complex with selective inhibitor L55 | PDB:5YQN | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [10] |
| PDB Sequence |
GASGSERLLD
60 ELTLEGVARY70 MQSERCRRVI80 CLVGAGISTS90 AGIPDFRSPS100 TPYPEAIFEI 121 SYFKKHPEPF131 FALAKELYPG141 QFKPTICHYF151 MRLLKDKGLL161 LRCYTQNIDT 171 LERIAGLEQE181 DLVEAHGTFY191 TSHCVSASCR201 HEYPLSWMKE211 KIFSEVTPKC 221 EDCQSLVKPD231 IVFFGESLPA241 RFFSCMQSDF251 LKVDLLLVMG261 TSLQVQPFAS 271 LISKAPLSTP281 RLLINKEKAG291 QSDPFLGGMD308 FDSKKAYRDV318 AWLGECDQGC 328 LALAELLGWK338 KELEDLVRRE348 HASIDAQS
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .L55 or .L552 or .L553 or :3L55;style chemicals stick;color identity;select .A:93 or .A:94 or .A:96 or .A:97 or .A:118 or .A:119 or .A:131 or .A:134 or .A:135 or .A:136 or .A:138 or .A:139 or .A:140 or .A:143 or .A:169 or .A:170 or .A:171 or .A:187 or .A:190 or .A:191 or .A:206 or .A:213 or .A:232 or .A:233 or .A:234 or .A:235 or .A:237 or .A:239 or .A:266 or .A:267 or .A:268 or .A:269; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ILE93
2.437
PRO94
3.961
PHE96
2.260
ARG97
2.383
ILE118
4.725
PHE119
2.361
PHE131
2.899
LEU134
3.003
ALA135
2.688
LYS136
4.854
LEU138
2.803
TYR139
2.235
PRO140
2.757
PHE143
2.326
ILE169
2.333
ASP170
2.796
|
|||||
| Ligand Name: 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(4-phenylsulfanylphenyl)ethanamide | Ligand Info | |||||
| Structure Description | Crystal structure of Sirt2 in complex with selective inhibitor A29 | PDB:5YQM | ||||
| Method | X-ray diffraction | Resolution | 1.74 Å | Mutation | No | [10] |
| PDB Sequence |
GASGSERLLD
60 ELTLEGVARY70 MQSERCRRVI80 CLVGAGISTS90 AGIPDFRSPS100 TGLYDNLEPY 114 PEAIFEISYF124 KKHPEPFFAL134 AKELYPGQFK144 PTICHYFMRL154 LKDKGLLLRC 164 YTQNIDTLER174 IAGLEQEDLV184 EAHGTFYTSH194 CVSASCRHEY204 PLSWMKEKIF 214 SEVTPKCEDC224 QSLVKPDIVF234 FGESLPARFF244 SCMQSDFLKV254 DLLLVMGTSL 264 QVQPFASLIS274 KAPLSTPRLL284 INKEKAGQSD294 PFLGGMDFDS311 KKAYRDVAWL 321 GECDQGCLAL331 AELLGWKKEL341 EDLVRREHAS351 IDAQS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .A2X or .A2X2 or .A2X3 or :3A2X;style chemicals stick;color identity;select .A:93 or .A:94 or .A:96 or .A:103 or .A:118 or .A:119 or .A:131 or .A:134 or .A:135 or .A:136 or .A:138 or .A:139 or .A:140 or .A:143 or .A:169 or .A:170 or .A:171 or .A:190 or .A:191 or .A:206 or .A:213 or .A:232 or .A:233 or .A:234 or .A:235; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE93
2.236
PRO94
4.324
PHE96
2.829
LEU103
3.868
ILE118
2.841
PHE119
2.714
PHE131
2.600
LEU134
3.142
ALA135
2.604
LYS136
4.652
LEU138
2.797
TYR139
2.562
PRO140
2.599
|
|||||
| Ligand Name: 2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]acetamide | Ligand Info | |||||
| Structure Description | Human Sirt2 in complex with SirReal2 and Ac-Lys-H3 peptide | PDB:4RMH | ||||
| Method | X-ray diffraction | Resolution | 1.42 Å | Mutation | No | [1] |
| PDB Sequence |
ERLLDELTLE
65 GVARYMQSER75 CRRVICLVGA85 GISTSAGIPD95 FRSPSTGLYD105 NKYHLPYPEA 117 IFEISYFKKH127 PEPFFALAKE137 LYPGQFKPTI147 CHYFMRLLKD157 KGLLLRCYTQ 167 NIDTLERIAG177 LEQEDLVEAH187 GTFYTSHCVS197 ASCRHEYPLS207 WMKEKIFSEV 217 TPKCEDCQSL227 VKPDIVFFGE237 SLPARFFSCM247 QSDFLKVDLL257 LVMGTSLQVQ 267 PFASLISKAP277 LSTPRLLINK287 EKAGQSDPFL297 GGMDFDSKKA314 YRDVAWLGEC 324 DQGCLALAEL334 LGWKKELEDL344 VRREHASIDA354 QS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3TE or .3TE2 or .3TE3 or :33TE;style chemicals stick;color identity;select .A:93 or .A:94 or .A:96 or .A:104 or .A:118 or .A:119 or .A:131 or .A:134 or .A:135 or .A:138 or .A:139 or .A:140 or .A:143 or .A:169 or .A:170 or .A:171 or .A:187 or .A:190 or .A:206 or .A:232 or .A:233 or .A:234; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE93
3.985
PRO94
4.376
PHE96
3.435
TYR104
3.555
ILE118
3.528
PHE119
3.480
PHE131
3.421
LEU134
4.543
ALA135
3.364
LEU138
3.735
TYR139
3.626
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: N6-Acetyl-L-lysine | Ligand Info | |||||
| Structure Description | Human Sirt2 in complex with SirReal2 and Ac-Lys-H3 peptide | PDB:4RMH | ||||
| Method | X-ray diffraction | Resolution | 1.42 Å | Mutation | No | [1] |
| PDB Sequence |
ERLLDELTLE
65 GVARYMQSER75 CRRVICLVGA85 GISTSAGIPD95 FRSPSTGLYD105 NKYHLPYPEA 117 IFEISYFKKH127 PEPFFALAKE137 LYPGQFKPTI147 CHYFMRLLKD157 KGLLLRCYTQ 167 NIDTLERIAG177 LEQEDLVEAH187 GTFYTSHCVS197 ASCRHEYPLS207 WMKEKIFSEV 217 TPKCEDCQSL227 VKPDIVFFGE237 SLPARFFSCM247 QSDFLKVDLL257 LVMGTSLQVQ 267 PFASLISKAP277 LSTPRLLINK287 EKAGQSDPFL297 GGMDFDSKKA314 YRDVAWLGEC 324 DQGCLALAEL334 LGWKKELEDL344 VRREHASIDA354 QS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ALY or .ALY2 or .ALY3 or :3ALY;style chemicals stick;color identity;select .A:96 or .A:104 or .A:119 or .A:187 or .A:233 or .A:234 or .A:235 or .A:239 or .A:266 or .A:267; 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: N-(5-benzyl-1,3-thiazol-2-yl)-2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetamide | Ligand Info | |||||
| Structure Description | Human Sirt2 in complex with SirReal1 and Ac-Lys-OTC peptide | PDB:4RMI | ||||
| Method | X-ray diffraction | Resolution | 1.45 Å | Mutation | No | [1] |
| PDB Sequence |
ERLLDELTLE
65 GVARYMQSER75 CRRVICLVGA85 GISTSAGIPD95 FRSPSTGFEI121 SYFKKHPEPF 131 FALAKELYPG141 QFKPTICHYF151 MRLLKDKGLL161 LRCYTQNIDT171 LERIAGLEQE 181 DLVEAHGTFY191 TSHCVSASCR201 HEYPLSWMKE211 KIFSEVTPKC221 EDCQSLVKPD 231 IVFFGESLPA241 RFFSCMQSDF251 LKVDLLLVMG261 TSLQVQPFAS271 LISKAPLSTP 281 RLLINKEKAG291 QSDPFLGGGM307 DFDSKKAYRD317 VAWLGECDQG327 CLALAELLGW 337 KKELEDLVRR347 EHASIDAQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3TK or .3TK2 or .3TK3 or :33TK;style chemicals stick;color identity;select .A:93 or .A:94 or .A:96 or .A:119 or .A:131 or .A:134 or .A:135 or .A:138 or .A:139 or .A:140 or .A:143 or .A:169 or .A:170 or .A:171 or .A:190 or .A:206 or .A:232 or .A:233 or .A:234; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4R,5R)-3-hydroxy-5-sulfanyl-4-tridecoxyoxolan-2-yl]methyl hydrogen phosphate | Ligand Info | |||||
| Structure Description | Sirt2 in complex with a myristoyl peptide | PDB:4X3O | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [6] |
| PDB Sequence |
GSQKERLLDE
61 LTLEGVARYM71 QSERCRRVIC81 LVGAGISTSA91 GIPDFRSPST101 GLYDNLEKYH 111 LPYPEAIFEI121 SYFKKHPEPF131 FALAKELYPG141 QFKPTICHYF151 MRLLKDKGLL 161 LRCYTQNIDT171 LERIAGLEQE181 DLVEAHGTFY191 TSHCVSASCR201 HEYPLSWMKE 211 KIFSEVTPKC221 EDCQSLVKPD231 IVFFGESLPA241 RFFSCMQSDF251 LKVDLLLVMG 261 TSLQVQPFAS271 LISKAPLSTP281 RLLINKEKAG291 QSDPFLGGGM307 DFDSKKAYRD 317 VAWLGECDQG327 CLALAELLGW337 KKELEDLVRR347 EHASIDAQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3Y0 or .3Y02 or .3Y03 or :33Y0;style chemicals stick;color identity;select .A:84 or .A:85 or .A:86 or .A:89 or .A:90 or .A:95 or .A:96 or .A:97 or .A:98 or .A:104 or .A:119 or .A:131 or .A:134 or .A:135 or .A:138 or .A:139 or .A:140 or .A:143 or .A:167 or .A:168 or .A:169 or .A:170 or .A:187 or .A:190 or .A:232 or .A:233 or .A:235 or .A:261 or .A:262 or .A:263 or .A:264 or .A:266 or .A:285 or .A:286 or .A:287 or .A:288 or .A:322 or .A:323 or .A:324; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY84
3.241
ALA85
2.793
GLY86
3.318
THR89
2.978
SER90
4.814
ASP95
3.216
PHE96
2.804
ARG97
2.811
SER98
3.881
TYR104
3.889
PHE119
3.685
PHE131
3.988
LEU134
4.493
ALA135
4.090
LEU138
4.208
TYR139
3.756
PRO140
4.490
PHE143
4.147
GLN167
2.988
ASN168
4.312
|
|||||
| Ligand Name: (1S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of human Sirt2 in complex with ADPR and EX-243 | PDB:5D7P | ||||
| Method | X-ray diffraction | Resolution | 1.76 Å | Mutation | No | [3] |
| PDB Sequence |
HMERLLDELT
63 LEGVARYMQS73 ERCRRVICLV83 GAGISTSAGI93 PDFRSPSTGL103 YDNLEKYHLP 113 YPEAIFEISY123 FKKHPEPFFA133 LAKELYPGQF143 KPTICHYFMR153 LLKDKGLLLR 163 CYTQNIDTLE173 RIAGLEQEDL183 VEAHGTFYTS193 HCVSASCRHE203 YPLSWMKEKI 213 FSEVTPKCED223 CQSLVKPDIV233 FFGESLPARF243 FSCMQSDFLK253 VDLLLVMGTS 263 LQVQPFASLI273 SKAPLSTPRL283 LINKEKAGQS293 DPFLGMIMGL303 GGGMDFDSKK 313 AYRDVAWLGE323 CDQGCLALAE333 LLGWKKELED343 LVRREHASID353 AQ |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OCZ or .OCZ2 or .OCZ3 or :3OCZ;style chemicals stick;color identity;select .A:85 or .A:88 or .A:93 or .A:94 or .A:96 or .A:103 or .A:119 or .A:131 or .A:135 or .A:138 or .A:139 or .A:140 or .A:141 or .A:143 or .A:167 or .A:168 or .A:169 or .A:170 or .A:187 or .A:190 or .A:232 or .A:233 or .A:234; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ALA85
4.192
SER88
4.095
ILE93
3.815
PRO94
3.692
PHE96
3.379
LEU103
4.686
PHE119
3.508
PHE131
3.471
ALA135
3.819
LEU138
2.954
TYR139
3.412
PRO140
3.512
|
|||||
| Ligand Name: N-{5-[(7-Bromonaphthalen-1-Yl)methyl]-1,3-Thiazol-2-Yl}-2-[(4,6-Dimethylpyrimidin-2-Yl)sulfanyl]acetamide | Ligand Info | |||||
| Structure Description | Crystal structure of human Sirt2 in complex with a brominated 2nd generation SirReal inhibitor and NAD+ | PDB:5DY4 | ||||
| Method | X-ray diffraction | Resolution | 1.77 Å | Mutation | No | [5] |
| PDB Sequence |
GHMERLLDEL
62 TLEGVARYMQ72 SERCRRVICL82 VGAGISTSAG92 IPDFRSGLYD105 NLEKYHLPYP 115 EAIFEISYFK125 KHPEPFFALA135 KELYPGQFKP145 TICHYFMRLL155 KDKGLLLRCY 165 TQNIDTLERI175 AGLEQEDLVE185 AHGTFYTSHC195 VSASCRHEYP205 LSWMKEKIFS 215 EVTPKCEDCQ225 SLVKPDIVFF235 GESLPARFFS245 CMQSDFLKVD255 LLLVMGTSLQ 265 VQPFASLISK275 APLSTPRLLI285 NKEKAGQSDP295 FLGMIMGLGG305 GMDFDSKKAY 315 RDVAWLGECD325 QGCLALAELL335 GWKKELEDLV345 RREHASIDAQ355 S |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5GN or .5GN2 or .5GN3 or :35GN;style chemicals stick;color identity;select .A:93 or .A:94 or .A:96 or .A:103 or .A:118 or .A:119 or .A:131 or .A:134 or .A:135 or .A:138 or .A:139 or .A:140 or .A:143 or .A:167 or .A:169 or .A:170 or .A:171 or .A:187 or .A:190 or .A:206 or .A:232 or .A:233 or .A:234; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE93
3.748
PRO94
4.753
PHE96
3.470
LEU103
4.198
ILE118
3.224
PHE119
3.560
PHE131
3.475
LEU134
4.433
ALA135
3.304
LEU138
3.743
TYR139
3.573
PRO140
3.510
|
|||||
| Ligand Name: Tridecanethial | Ligand Info | |||||
| Structure Description | Sirt2 in complex with a myristoyl peptide | PDB:4X3P | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [6] |
| PDB Sequence |
GSQKERLLDE
61 LTLEGVARYM71 QSERCRRVIC81 LVGAGISTSA91 GIPDFRSPST101 GLYDNLEKYH 111 LPYPEAIFEI121 SYFKKHPEPF131 FALAKELYPG141 QFKPTICHYF151 MRLLKDKGLL 161 LRCYTQNIDT171 LERIAGLEQE181 DLVEAHGTFY191 TSHCVSASCR201 HEYPLSWMKE 211 KIFSEVTPKC221 EDCQSLVKPD231 IVFFGESLPA241 RFFSCMQSDF251 LKVDLLLVMG 261 TSLQVQPFAS271 LISKAPLSTP281 RLLINKEKAG291 QSDPFLGGMD308 FDSKKAYRDV 318 AWLGECDQGC328 LALAELLGWK338 KELEDLVRRE348 HASIDAQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3LX or .3LX2 or .3LX3 or :33LX;style chemicals stick;color identity;select .A:93 or .A:96 or .A:103 or .A:119 or .A:131 or .A:138 or .A:139 or .A:140 or .A:143 or .A:169 or .A:170 or .A:187 or .A:190 or .A:232 or .A:233 or .A:235; 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: (R,R)-2,3-butanediol | Ligand Info | |||||
| Structure Description | Crystal structure of human Sirt2 in complex with a SirReal probe fragment | PDB:5DY5 | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [11] |
| PDB Sequence |
GHMERLLDEL
62 TLEGVARYMQ72 SERCRRVICL82 VGAGISTSAG92 IPDFRSPSTG102 LYDNLEKYHL 112 PYPEAIFEIS122 YFKKHPEPFF132 ALAKELYPGQ142 FKPTICHYFM152 RLLKDKGLLL 162 RCYTQNIDTL172 ERIAGLEQED182 LVEAHGTFYT192 SHCVSASCRH202 EYPLSWMKEK 212 IFSEVTPKCE222 DCQSLVKPDI232 VFFGESLPAR242 FFSCMQSDFL252 KVDLLLVMGT 262 SLQVQPFASL272 ISKAPLSTPR282 LLINKEKAGQ292 SGMIMGLGGG306 MDFDSKKAYR 316 DVAWLGECDQ326 GCLALAELLG336 WKKELEDLVR346 REHASIDAQS356 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BU3 or .BU32 or .BU33 or :3BU3;style chemicals stick;color identity;select .A:84 or .A:85 or .A:93 or .A:94 or .A:95 or .A:96 or .A:97 or .A:167 or .A:168 or .A:169 or .A:170; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-(5-{3-[(1-Benzyl-1h-1,2,3-Triazol-4-Yl)methoxy]benzyl}-1,3-Thiazol-2-Yl)-2-[(4,6-Dimethylpyrimidin-2-Yl)sulfanyl]acetamide | Ligand Info | |||||
| Structure Description | Crystal structure of human Sirt2 in complex with a SirReal probe fragment | PDB:5DY5 | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [11] |
| PDB Sequence |
GHMERLLDEL
62 TLEGVARYMQ72 SERCRRVICL82 VGAGISTSAG92 IPDFRSPSTG102 LYDNLEKYHL 112 PYPEAIFEIS122 YFKKHPEPFF132 ALAKELYPGQ142 FKPTICHYFM152 RLLKDKGLLL 162 RCYTQNIDTL172 ERIAGLEQED182 LVEAHGTFYT192 SHCVSASCRH202 EYPLSWMKEK 212 IFSEVTPKCE222 DCQSLVKPDI232 VFFGESLPAR242 FFSCMQSDFL252 KVDLLLVMGT 262 SLQVQPFASL272 ISKAPLSTPR282 LLINKEKAGQ292 SGMIMGLGGG306 MDFDSKKAYR 316 DVAWLGECDQ326 GCLALAELLG336 WKKELEDLVR346 REHASIDAQS356 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5GR or .5GR2 or .5GR3 or :35GR;style chemicals stick;color identity;select .A:93 or .A:94 or .A:96 or .A:97 or .A:118 or .A:119 or .A:131 or .A:134 or .A:135 or .A:138 or .A:139 or .A:140 or .A:143 or .A:169 or .A:170 or .A:171 or .A:187 or .A:190 or .A:206 or .A:213 or .A:232 or .A:233 or .A:234 or .A:235 or .A:266; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE93
3.895
PRO94
4.829
PHE96
3.330
ARG97
2.972
ILE118
3.758
PHE119
3.533
PHE131
3.632
LEU134
4.057
ALA135
3.101
LEU138
3.722
TYR139
3.583
PRO140
3.556
PHE143
3.827
|
|||||
| Ligand Name: (6S)-2-chloro-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-6-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of human Sirt2 in complex with ADPR and CHIC35 | PDB:5D7Q | ||||
| Method | X-ray diffraction | Resolution | 2.01 Å | Mutation | No | [3] |
| PDB Sequence |
HMERLLDELT
63 LEGVARYMQS73 ERCRRVICLV83 GAGISTSAGI93 PDFRSPSTGL103 YDNLEKYHLP 113 YPEAIFEISY123 FKKHPEPFFA133 LAKELYPGQF143 KPTICHYFMR153 LLKDKGLLLR 163 CYTQNIDTLE173 RIAGLEQEDL183 VEAHGTFYTS193 HCVSASCRHE203 YPLSWMKEKI 213 FSEVTPKCED223 CQSLVKPDIV233 FFGESLPARF243 FSCMQSDFLK253 VDLLLVMGTS 263 LQVQPFASLI273 SKAPLSTPRL283 LINKEKAGQS293 DPFLGMIMGL303 GGGMDFDSKK 313 AYRDVAWLGE323 CDQGCLALAE333 LLGWKKELED343 LVRREHASID353 A |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4I5 or .4I52 or .4I53 or :34I5;style chemicals stick;color identity;select .A:85 or .A:88 or .A:93 or .A:94 or .A:96 or .A:103 or .A:119 or .A:131 or .A:134 or .A:135 or .A:138 or .A:139 or .A:140 or .A:141 or .A:143 or .A:167 or .A:168 or .A:169 or .A:170 or .A:187 or .A:190 or .A:232 or .A:233 or .A:234; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ALA85
3.996
SER88
4.180
ILE93
3.622
PRO94
3.567
PHE96
3.559
LEU103
4.356
PHE119
3.615
PHE131
3.712
LEU134
4.350
ALA135
3.696
LEU138
2.642
TYR139
2.824
|
|||||
| Ligand Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S,4R,5S)-3,4-bis(oxidanyl)-5-tetradecoxy-oxolan-2-yl]methyl hydrogen phosphate | Ligand Info | |||||
| Structure Description | Sirtuin 2 demyristoylation native intermediate I & II mixture | PDB:6L71 | ||||
| Method | X-ray diffraction | Resolution | 2.11 Å | Mutation | No | [12] |
| PDB Sequence |
SQKERLLDEL
62 TLEGVARYMQ72 SERCRRVICL82 VGAGISTSAG92 IPDFRSPSTG102 LYDNLEKYHL 112 PYPEAIFEIS122 YFKKHPEPFF132 ALAKELYPGQ142 FKPTICHYFM152 RLLKDKGLLL 162 RCYTQNIDTL172 ERIAGLEQED182 LVEAHGTFYT192 SHCVSASCRH202 EYPLSWMKEK 212 IFSEVTPKCE222 DCQSLVKPDI232 VFFGESLPAR242 FFSCMQSDFL252 KVDLLLVMGT 262 SLQVQPFASL272 ISKAPLSTPR282 LLINKEKAGQ292 SDPFLGGMDF309 DSKKAYRDVA 319 WLGECDQGCL329 ALAELLGWKK339 ELEDLVRREH349 ASIDAQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YDD or .YDD2 or .YDD3 or :3YDD;style chemicals stick;color identity;select .A:84 or .A:85 or .A:86 or .A:89 or .A:90 or .A:93 or .A:95 or .A:96 or .A:97 or .A:98 or .A:103 or .A:119 or .A:131 or .A:134 or .A:135 or .A:138 or .A:139 or .A:140 or .A:143 or .A:167 or .A:168 or .A:169 or .A:170 or .A:171 or .A:187 or .A:190 or .A:206 or .A:232 or .A:233 or .A:234 or .A:235 or .A:261 or .A:262 or .A:263 or .A:264 or .A:265 or .A:266 or .A:285 or .A:286 or .A:287 or .A:288 or .A:290 or .A:322 or .A:323 or .A:324 or .A:325; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY84
3.271
ALA85
2.828
GLY86
3.226
THR89
2.360
SER90
4.257
ILE93
4.337
ASP95
2.263
PHE96
2.232
ARG97
2.579
SER98
3.337
LEU103
4.007
PHE119
2.649
PHE131
3.221
LEU134
4.321
ALA135
3.586
LEU138
2.772
TYR139
3.253
PRO140
3.319
PHE143
3.294
GLN167
2.198
ASN168
4.579
ILE169
2.977
ASP170
3.285
THR171
4.847
HIS187
2.163
PHE190
2.710
LEU206
4.656
ILE232
2.820
VAL233
2.254
PHE234
3.603
PHE235
3.547
GLY261
3.046
THR262
2.071
SER263
2.576
LEU264
3.475
GLN265
4.662
VAL266
2.959
ILE285
4.081
ASN286
2.522
LYS287
2.997
GLU288
2.661
ALA290
4.895
GLY322
2.399
GLU323
2.549
CYS324
2.915
ASP325
4.890
|
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| Ligand Name: [[(2S,3aS,5S,6R,6aS)-2-dodecyl-6-oxidanyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate | Ligand Info | |||||
| Structure Description | Sirtuin 2 demyristoylation native intermediate I & II mixture | PDB:6L71 | ||||
| Method | X-ray diffraction | Resolution | 2.11 Å | Mutation | No | [12] |
| PDB Sequence |
SQKERLLDEL
62 TLEGVARYMQ72 SERCRRVICL82 VGAGISTSAG92 IPDFRSPSTG102 LYDNLEKYHL 112 PYPEAIFEIS122 YFKKHPEPFF132 ALAKELYPGQ142 FKPTICHYFM152 RLLKDKGLLL 162 RCYTQNIDTL172 ERIAGLEQED182 LVEAHGTFYT192 SHCVSASCRH202 EYPLSWMKEK 212 IFSEVTPKCE222 DCQSLVKPDI232 VFFGESLPAR242 FFSCMQSDFL252 KVDLLLVMGT 262 SLQVQPFASL272 ISKAPLSTPR282 LLINKEKAGQ292 SDPFLGGMDF309 DSKKAYRDVA 319 WLGECDQGCL329 ALAELLGWKK339 ELEDLVRREH349 ASIDAQ
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YOY or .YOY2 or .YOY3 or :3YOY;style chemicals stick;color identity;select .A:84 or .A:85 or .A:86 or .A:89 or .A:90 or .A:95 or .A:96 or .A:97 or .A:98 or .A:119 or .A:131 or .A:135 or .A:138 or .A:139 or .A:140 or .A:143 or .A:167 or .A:168 or .A:169 or .A:170 or .A:187 or .A:190 or .A:232 or .A:233 or .A:235 or .A:261 or .A:262 or .A:263 or .A:264 or .A:266 or .A:285 or .A:286 or .A:287 or .A:288 or .A:322 or .A:323 or .A:324; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY84
3.391
ALA85
3.132
GLY86
3.286
THR89
2.819
SER90
4.580
ASP95
3.103
PHE96
2.618
ARG97
2.859
SER98
4.107
PHE119
3.892
PHE131
4.570
ALA135
4.725
LEU138
3.833
TYR139
4.173
PRO140
3.645
PHE143
4.097
GLN167
2.896
ASN168
4.354
ILE169
3.503
|
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| Ligand Name: 3-[3-(4-Chlorophenyl)-1,2,4-Oxadiazol-5-Yl]propan-1-Ol | Ligand Info | |||||
| Structure Description | Structure of human SIRT2 in complex with 1,2,4-Oxadiazole inhibitor and ADP ribose. | PDB:5MAR | ||||
| Method | X-ray diffraction | Resolution | 1.89 Å | Mutation | No | [13] |
| PDB Sequence |
HMERLLDELT
63 LEGVARYMQS73 ERCRRVICLV83 GAGISTSAGI93 PDFRSPSTGL103 YDNLEKYHLP 113 YPEAIFEISY123 FKKHPEPFFA133 LAKELYPGQF143 KPTICHYFMR153 LLKDKGLLLR 163 CYTQNIDTLE173 RIAGLEQEDL183 VEAHGTFYTS193 HCVSASCRHE203 YPLSWMKEKI 213 FSEVTPKCED223 CQSLVKPDIV233 FFGESLPARF243 FSCMQSDFLK253 VDLLLVMGTS 263 LQVQPFASLI273 SKAPLSTPRL283 LINKEKAGQS293 DPFLGMIMGL303 GGGMDFDSKK 313 AYRDVAWLGE323 CDQGCLALAE333 LLGWKKELED343 LVRREHASID353 AQ |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7KE or .7KE2 or .7KE3 or :37KE;style chemicals stick;color identity;select .A:93 or .A:94 or .A:96 or .A:103 or .A:119 or .A:131 or .A:134 or .A:135 or .A:137 or .A:138 or .A:167 or .A:168 or .A:169 or .A:187 or .A:232 or .A:233 or .A:234 or .A:235; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (7~{r})-7-[(3,5-Dimethyl-1,2-Oxazol-4-Yl)methylamino]-3-[(4-Methoxynaphthalen-1-Yl)methyl]-5,6,7,8-Tetrahydro-[1]benzothiolo[2,3-D]pyrimidin-4-One | Ligand Info | |||||
| Structure Description | Structure of human Sirtuin 2 in complex with a selective thienopyrimidinone based inhibitor | PDB:5MAT | ||||
| Method | X-ray diffraction | Resolution | 2.07 Å | Mutation | No | [14] |
| PDB Sequence |
MERLLDELTL
64 EGVARYMQSE74 RCRRVICLVG84 AGISTSAGIP94 DFRSTGLYDN106 LEKYHLPYPE 116 AIFEISYFKK126 HPEPFFALAK136 ELYPGQFKPT146 ICHYFMRLLK156 DKGLLLRCYT 166 QNIDTLERIA176 GLEQEDLVEA186 HGTFYTSHCV196 SASCRHEYPL206 SWMKEKIFSE 216 VTPKCEDCQS226 LVKPDIVFFG236 ESLPARFFSC246 MQSDFLKVDL256 LLVMGTSLQV 266 QPFASLISKA276 PLSTPRLLIN286 KEKAGQSDPF296 LGMIMGLGGG306 MDFDSKKAYR 316 DVAWLGECDQ326 GCLALAELLG336 WKKELEDLVR346 REHASIDAQS356 |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7KJ or .7KJ2 or .7KJ3 or :37KJ;style chemicals stick;color identity;select .A:93 or .A:94 or .A:96 or .A:97 or .A:104 or .A:116 or .A:119 or .A:131 or .A:134 or .A:135 or .A:136 or .A:138 or .A:139 or .A:140 or .A:143 or .A:169 or .A:170 or .A:171 or .A:175 or .A:190 or .A:191 or .A:206 or .A:209 or .A:210 or .A:213 or .A:214 or .A:232 or .A:233 or .A:234 or .A:235; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE93
2.770
PRO94
2.774
PHE96
2.294
ARG97
4.622
TYR104
3.441
GLU116
3.349
PHE119
2.334
PHE131
3.569
LEU134
4.526
ALA135
2.165
LYS136
3.325
LEU138
2.777
TYR139
2.678
PRO140
3.013
PHE143
2.701
|
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| Ligand Name: N-dodecylmethanethioamide | Ligand Info | |||||
| Structure Description | Human SIRT2 in complex with myristoyl thiourea inhibitor, No.13 | PDB:7BOS | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [7] |
| PDB Sequence |
ERLLDELTLE
65 GVARYMQSER75 CRRVICLVGA85 GISTSAGIPD95 FRSPYDNLEK109 YHLPYPEAIF 119 EISYFKKHPE129 PFFALAKELY139 PGQFKPTICH149 YFMRLLKDKG159 LLLRCYTQNI 169 DTLERIAGLE179 QEDLVEAHGT189 FYTSHCVSAS199 CRHEYPLSWM209 KEKIFSEVTP 219 KCEDCQSLVK229 PDIVFFGESL239 PARFFSCMQS249 DFLKVDLLLV259 MGTSLQVQPF 269 ASLISKAPLS279 TPRLLINKEK289 AGMDFDSKKA314 YRDVAWLGEC324 DQGCLALAEL 334 LGWKKELEDL344 VRREHASIDA354 Q
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .F4R or .F4R2 or .F4R3 or :3F4R;style chemicals stick;color identity;select .A:94 or .A:96 or .A:119 or .A:131 or .A:134 or .A:135 or .A:138 or .A:139 or .A:140 or .A:167 or .A:169 or .A:187 or .A:190 or .A:232 or .A:233 or .A:234 or .A:235 or .A:266; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: [(2s,3r,4r,5r)-5-[[[[(2r,3s,4r,5r)-5-(6-Aminopurin-9-Yl)-3,4-Bis(Oxidanyl)oxolan-2-Yl]methoxy-Oxidanyl-Phosphoryl]oxy-Oxidanyl-Phosphoryl]oxymethyl]-2,4-Bis(Oxidanyl)oxolan-3-Yl] Tetradecanoate | Ligand Info | |||||
| Structure Description | Human SIRT2 in complex with 2-O-myristoyl-ADP-ribose | PDB:4Y6Q | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [15] |
| PDB Sequence |
ERLLDELTLE
65 GVARYMQSER75 CRRVICLVGA85 GISTSAGIPD95 FRSPSTGLYD105 NLEKYHLPYP 115 EAIFEISYFK125 KHPEPFFALA135 KELYPGQFKP145 TICHYFMRLL155 KDKGLLLRCY 165 TQNIDTLERI175 AGLEQEDLVE185 AHGTFYTSHC195 VSASCRHEYP205 LSWMKEKIFS 215 EVTPKCEDCQ225 SLVKPDIVFF235 GESLPARFFS245 CMQSDFLKVD255 LLLVMGTSLQ 265 VQPFASLISK275 APLSTPRLLI285 NKEKAGGGMD308 FDSKKAYRDV318 AWLGECDQGC 328 LALAELLGWK338 KELEDLVRRE348 HASIDAQ
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OMR or .OMR2 or .OMR3 or :3OMR;style chemicals stick;color identity;select .A:84 or .A:85 or .A:86 or .A:89 or .A:90 or .A:95 or .A:96 or .A:97 or .A:98 or .A:103 or .A:104 or .A:119 or .A:131 or .A:134 or .A:135 or .A:138 or .A:139 or .A:140 or .A:143 or .A:167 or .A:168 or .A:169 or .A:170 or .A:187 or .A:190 or .A:232 or .A:235 or .A:261 or .A:262 or .A:263 or .A:264 or .A:266 or .A:285 or .A:286 or .A:287 or .A:288 or .A:322 or .A:323 or .A:324; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY84
3.181
ALA85
2.783
GLY86
3.307
THR89
2.929
SER90
4.825
ASP95
3.265
PHE96
2.879
ARG97
2.771
SER98
4.108
LEU103
4.703
TYR104
2.762
PHE119
3.523
PHE131
4.150
LEU134
4.881
ALA135
4.350
LEU138
3.867
TYR139
4.105
PRO140
3.862
PHE143
3.674
GLN167
3.248
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (1~{R},9~{S})-11-[(2~{R})-3-[2,4-bis(2-methylbutan-2-yl)phenoxy]-2-oxidanyl-propyl]-7,11-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4-dien-6-one | Ligand Info | |||||
| Structure Description | Human SIRT2 in complex with a specific inhibitor, NPD11033 | PDB:5Y0Z | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [16] |
| PDB Sequence |
ERLLDELTLE
65 GVARYMQSER75 CRRVICLVGA85 GISTSAGIPD95 FRSPSTGLYD105 NLEKYHLPYP 115 EAIFEISYFK125 KHPEPFFALA135 KELYPGQFKP145 TICHYFMRLL155 KDKGLLLRCY 165 TQNIDTLERI175 AGLEQEDLVE185 AHGTFYTSHC195 VSASCRHEYP205 LSWMKEKIFS 215 EVTPKCEDCQ225 SLVKPDIVFF235 GESLPARFFS245 CMQSDFLKVD255 LLLVMGTSLQ 265 VQPFASLISK275 APLSTPRLLI285 NKEKAGGGMD308 FDSKKAYRDV318 AWLGECDQGC 328 LALAELLGWK338 KELEDLVRRE348 HASIDAQS
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8K9 or .8K92 or .8K93 or :38K9;style chemicals stick;color identity;select .A:93 or .A:96 or .A:97 or .A:103 or .A:104 or .A:119 or .A:131 or .A:134 or .A:135 or .A:138 or .A:139 or .A:140 or .A:143 or .A:169 or .A:170 or .A:187 or .A:190 or .A:232 or .A:233 or .A:234 or .A:235; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE93
3.779
PHE96
3.580
ARG97
3.290
LEU103
4.462
TYR104
3.752
PHE119
3.616
PHE131
3.919
LEU134
3.986
ALA135
4.000
LEU138
4.313
TYR139
3.307
|
|||||
| Ligand Name: benzyl hydrogen carbonate | Ligand Info | |||||
| Structure Description | Human SIRT2 in complex with myristoyl thiourea inhibitor, No.13 | PDB:7BOS | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [7] |
| PDB Sequence |
ERLLDELTLE
65 GVARYMQSER75 CRRVICLVGA85 GISTSAGIPD95 FRSPYDNLEK109 YHLPYPEAIF 119 EISYFKKHPE129 PFFALAKELY139 PGQFKPTICH149 YFMRLLKDKG159 LLLRCYTQNI 169 DTLERIAGLE179 QEDLVEAHGT189 FYTSHCVSAS199 CRHEYPLSWM209 KEKIFSEVTP 219 KCEDCQSLVK229 PDIVFFGESL239 PARFFSCMQS249 DFLKVDLLLV259 MGTSLQVQPF 269 ASLISKAPLS279 TPRLLINKEK289 AGMDFDSKKA314 YRDVAWLGEC324 DQGCLALAEL 334 LGWKKELEDL344 VRREHASIDA354 Q
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .P6S or .P6S2 or .P6S3 or :3P6S;style chemicals stick;color identity;select .A:236 or .A:237 or .A:238 or .A:239 or .A:267 or .A:268; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Selective Sirt2 inhibition by ligand-induced rearrangement of the active site. Nat Commun. 2015 Feb 12;6:6263. | ||||
| REF 2 | Structural basis for the activation and inhibition of Sirtuin 6 by quercetin and its derivatives. Sci Rep. 2019 Dec 16;9(1):19176. | ||||
| REF 3 | Seeding for sirtuins: microseed matrix seeding to obtain crystals of human Sirt3 and Sirt2 suitable for soaking. Acta Crystallogr F Struct Biol Commun. 2015 Dec;71(Pt 12):1498-510. | ||||
| REF 4 | Sirtuin 2 protein with H3K18 myristoylated peptide | ||||
| REF 5 | Aminothiazoles as Potent and Selective Sirt2 Inhibitors: A Structure-Activity Relationship Study. J Med Chem. 2016 Feb 25;59(4):1599-612. | ||||
| REF 6 | Deacylation Mechanism by SIRT2 Revealed in the 1'-SH-2'-O-Myristoyl Intermediate Structure. Cell Chem Biol. 2017 Mar 16;24(3):339-345. | ||||
| REF 7 | Mechanism-based inhibitors of SIRT2: structure-activity relationship, X-ray structures, target engagement, regulation of Alpha-tubulin acetylation and inhibition of breast cancer cell migration. RSC Chem Biol. 2021 Jan 14;2(2):612-626. | ||||
| REF 8 | Potent mechanism-based sirtuin-2-selective inhibition by an in situ-generated occupant of the substrate-binding site, "selectivity pocket" and NAD(+)-binding site. Chem Sci. 2017 Sep 1;8(9):6400-6408. | ||||
| REF 9 | A Glycoconjugated SIRT2 Inhibitor with Aqueous Solubility Allows Structure-Based Design of SIRT2 Inhibitors. ACS Chem Biol. 2019 Aug 16;14(8):1802-1810. | ||||
| REF 10 | X-ray crystal structure guided discovery of new selective, substrate-mimicking sirtuin 2 inhibitors that exhibit activities against non-small cell lung cancer cells. Eur J Med Chem. 2018 Jul 15;155:806-823. | ||||
| REF 11 | Structure-Based Development of an Affinity Probe for Sirtuin?2. Angew Chem Int Ed Engl. 2016 Feb 5;55(6):2252-6. | ||||
| REF 12 | Sirtuin 2 protein with H3K18 myristoylated peptide | ||||
| REF 13 | Development of 1,2,4-Oxadiazoles as Potent and Selective Inhibitors of the Human Deacetylase Sirtuin 2: Structure-Activity Relationship, X-ray Crystal Structure, and Anticancer Activity. J Med Chem. 2017 Mar 23;60(6):2344-2360. | ||||
| REF 14 | Thienopyrimidinone Based Sirtuin-2 (SIRT2)-Selective Inhibitors Bind in the Ligand Induced Selectivity Pocket. J Med Chem. 2017 Mar 9;60(5):1928-1945. | ||||
| REF 15 | Kinetic and Structural Basis for Acyl-Group Selectivity and NAD(+) Dependence in Sirtuin-Catalyzed Deacylation. Biochemistry. 2015 May 19;54(19):3037-3050. | ||||
| REF 16 | Identification of a novel small molecule that inhibits deacetylase but not defatty-acylase reaction catalysed by SIRT2. Philos Trans R Soc Lond B Biol Sci. 2018 Jun 5;373(1748):20170070. | ||||
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