Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T58470 | Target Info | |||
| Target Name | Cyclin A2 (CCNA2) | ||||
| Synonyms | Cyclin-A2; Cyclin-A; Cyclin A; CCNA | ||||
| Target Type | Literature-reported Target | ||||
| Gene Name | CCNA2 | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Alpha-Aminobutyric Acid | Ligand Info | |||||
| Structure Description | Differential Binding Of Inhibitors To Active And Inactive Cdk2 Provides Insights For Drug Design | PDB:2C5V | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | No | [1] |
| PDB Sequence |
VPDYHEDIHT
184 YLREMEVKCK194 PKVGYMKKQP204 DITNSMRAIL214 VDWLVEVGEE224 YKLQNETLHL 234 AVNYIDRFLS244 SMSVLRGKLQ254 LVGTAAMLLA264 SKFEEIYPPE274 VAEFVYITDD 284 TYTKKQVLRM294 EHLVLKVLTF304 DLAAPTVNQF314 LTQYFLHQQP324 ANCKVESLAM 334 FLGELSLIDA344 DPYLKYLPSV354 IAGAAFHLAL364 YTVTGQSWPE374 SLIRKTGYTL 384 ESLKPCLMDL394 HQTYLKAPQH404 AQQSIREKYK414 NSKYHGVSLL424 NPPETLNL |
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| Ligand Name: Phosphonothreonine | Ligand Info | |||||
| Structure Description | Thr 160 phosphorylated CDK2 H84S, Q85M, K89D - human cyclin A3 complex with ATP | PDB:4EOJ | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | Yes | [2] |
| PDB Sequence |
PDYHEDIHTY
185 LREMEVKCKP195 KVGYMKKQPD205 ITNSMRAILV215 DWLVEVGEEY225 KLQNETLHLA 235 VNYIDRFLSS245 MSVLRGKLQL255 VGTAAMLLAS265 KFEEIYPPEV275 AEFVYITDDT 285 YTKKQVLRME295 HLVLKVLTFD305 LAAPTVNQFL315 TQYFLHQQPA325 NCKVESLAMF 335 LGELSLIDAD345 PYLKYLPSVI355 AGAAFHLALY365 TVTGQSWPES375 LIRKTGYTLE 385 SLKPCLMDLH395 QTYLKAPQHA405 QQSIREKYKN415 SKYHGVSLLN425 PPETLNL |
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (S)-3-Amino-5-methyl-hexanoic acid | Ligand Info | |||||
| Structure Description | Truncation and Optimisation of Peptide Inhibitors of CDK2, Cyclin A Through Structure Guided Design | PDB:2WEV | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [3] |
| PDB Sequence |
VPDYHEDIHT
184 YLREMEVKCK194 PKVGYMKKQP204 DITNSMRAIL214 VDWLVEVGEE224 YKLQNETLHL 234 AVNYIDRFLS244 SMSVLRGKLQ254 LVGTAAMLLA264 SKFEEIYPPE274 VAEFVYITDD 284 TYTKKQVLRM294 EHLVLKVLTF304 DLAAPTVNQF314 LTQYFLHQQP324 ANCKVESLAM 334 FLGELSLIDA344 DPYLKYLPSV354 IAGAAFHLAL364 YTVTGQSWPE374 SLIRKTGYTL 384 ESLKPCLMDL394 HQTYLKAPQH404 AQQSIREKYK414 NSKYHGVSLL424 NPPETLNL |
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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 .B3L or .B3L2 or .B3L3 or :3B3L;style chemicals stick;color identity;select .B:213 or .B:214 or .B:217 or .B:254; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-Methyl-L-phenylalanine | Ligand Info | |||||
| Structure Description | Truncation and Optimisation of Peptide Inhibitors of CDK2, Cyclin A Through Structure Guided Design | PDB:2WEV | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [3] |
| PDB Sequence |
VPDYHEDIHT
184 YLREMEVKCK194 PKVGYMKKQP204 DITNSMRAIL214 VDWLVEVGEE224 YKLQNETLHL 234 AVNYIDRFLS244 SMSVLRGKLQ254 LVGTAAMLLA264 SKFEEIYPPE274 VAEFVYITDD 284 TYTKKQVLRM294 EHLVLKVLTF304 DLAAPTVNQF314 LTQYFLHQQP324 ANCKVESLAM 334 FLGELSLIDA344 DPYLKYLPSV354 IAGAAFHLAL364 YTVTGQSWPE374 SLIRKTGYTL 384 ESLKPCLMDL394 HQTYLKAPQH404 AQQSIREKYK414 NSKYHGVSLL424 NPPETLNL |
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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 .MEA or .MEA2 or .MEA3 or :3MEA;style chemicals stick;color identity;select .B:210 or .B:213 or .B:214 or .B:250 or .B:251 or .B:253 or .B:254; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 1-(3,5-Dichlorophenyl)-5-methyl-1H-1,2,4-triazole-3-carboxylic acid | Ligand Info | |||||
| Structure Description | REPLACE: A strategy for Iterative Design of Cyclin Binding Groove Inhibitors | PDB:2UUE | ||||
| Method | X-ray diffraction | Resolution | 2.06 Å | Mutation | No | [4] |
| PDB Sequence |
VPDYHEDIHT
184 YLREMEVKCK194 PKVGYMKKQP204 DITNSMRAIL214 VDWLVEVGEE224 YKLQNETLHL 234 AVNYIDRFLS244 SMSVLRGKLQ254 LVGTAAMLLA264 SKFEEIYPPE274 VAEFVYITDD 284 TYTKKQVLRM294 EHLVLKVLTF304 DLAAPTVNQF314 LTQYFLHQQP324 ANCKVESLAM 334 FLGELSLIDA344 DPYLKYLPSV354 IAGAAFHLAL364 YTVTGQSWPE374 SLIRKTGYTL 384 ESLKPCLMDL394 HQTYLKAPQH404 AQQSIREKYK414 NSKYHGVSLL424 NPPETLNL |
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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 .GVC or .GVC2 or .GVC3 or :3GVC;style chemicals stick;color identity;select .B:217 or .B:220 or .B:221 or .B:224 or .B:254 or .B:280 or .B:281 or .B:282 or .B:283; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-Fluoro-L-phenylalanine | Ligand Info | |||||
| Structure Description | REPLACE: A strategy for Iterative Design of Cyclin Binding Groove Inhibitors | PDB:2UUE | ||||
| Method | X-ray diffraction | Resolution | 2.06 Å | Mutation | No | [4] |
| PDB Sequence |
VPDYHEDIHT
184 YLREMEVKCK194 PKVGYMKKQP204 DITNSMRAIL214 VDWLVEVGEE224 YKLQNETLHL 234 AVNYIDRFLS244 SMSVLRGKLQ254 LVGTAAMLLA264 SKFEEIYPPE274 VAEFVYITDD 284 TYTKKQVLRM294 EHLVLKVLTF304 DLAAPTVNQF314 LTQYFLHQQP324 ANCKVESLAM 334 FLGELSLIDA344 DPYLKYLPSV354 IAGAAFHLAL364 YTVTGQSWPE374 SLIRKTGYTL 384 ESLKPCLMDL394 HQTYLKAPQH404 AQQSIREKYK414 NSKYHGVSLL424 NPPETLNL |
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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 .PFF or .PFF2 or .PFF3 or :3PFF;style chemicals stick;color identity;select .B:210 or .B:213 or .B:214 or .B:250 or .B:253 or .B:254; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: N~2~-{[1-(4-Chlorophenyl)-5-Methyl-1h-1,2,4-Triazol-3-Yl]carbonyl}-N~5~-(Diaminomethylidene)-L-Ornithyl-L-Leucyl-L-Isoleucyl-4-Fluoro-L-Phenylalaninamide | Ligand Info | |||||
| Structure Description | REPLACE: A strategy for Iterative Design of Cyclin Binding Groove Inhibitors | PDB:2V22 | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [4] |
| PDB Sequence |
VPDYHEDIHT
184 YLREMEVKCK194 PKVGYMKKQP204 DITNSMRAIL214 VDWLVEVGEE224 YKLQNETLHL 234 AVNYIDRFLS244 SMSVLRGKLQ254 LVGTAAMLLA264 SKFEEIYPPE274 VAEFVYITDD 284 TYTKKQVLRM294 EHLVLKVLTF304 DLAAPTVNQF314 LTQYFLHQQP324 ANCKVESLAM 334 FLGELSLIDA344 DPYLKYLPSV354 IAGAAFHLAL364 YTVTGQSWPE374 SLIRKTGYTL 384 ESLKPCLMDL394 HQTYLKAPQH404 AQQSIREKYK414 NSKYHGVSLL424 NPPETLNL |
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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 .C35 or .C352 or .C353 or :3C35;style chemicals stick;color identity;select .B:210 or .B:213 or .B:214 or .B:217 or .B:220 or .B:221 or .B:224 or .B:250 or .B:253 or .B:254 or .B:280 or .B:281 or .B:282 or .B:283 or .B:285; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Differential binding of inhibitors to active and inactive CDK2 provides insights for drug design. Chem Biol. 2006 Feb;13(2):201-11. | ||||
| REF 2 | An integrated chemical biology approach provides insight into Cdk2 functional redundancy and inhibitor sensitivity. Chem Biol. 2012 Aug 24;19(8):1028-40. | ||||
| REF 3 | Truncation and optimisation of peptide inhibitors of cyclin-dependent kinase 2-cyclin a through structure-guided design. ChemMedChem. 2009 Jul;4(7):1120-8. | ||||
| REF 4 | REPLACE: a strategy for iterative design of cyclin-binding groove inhibitors. Chembiochem. 2006 Dec;7(12):1909-15. | ||||
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