Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T49898 | Target Info | |||
| Target Name | Cyclin-dependent kinase 1 (CDK1) | ||||
| Synonyms | P34CDC2; P34 protein kinase; CDKN1; CDC28A; CDC2 | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | CDK1 | ||||
| Biochemical Class | Kinase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | {[(2,6-difluorophenyl)carbonyl]amino}-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide | Ligand Info | |||
| Canonical SMILES | C1=CC(=C(C(=C1)F)C(=O)NC2=C(NN=C2)C(=O)NC3=CC=C(C=C3)F)F | ||||
| InChI | 1S/C17H11F3N4O2/c18-9-4-6-10(7-5-9)22-17(26)15-13(8-21-24-15)23-16(25)14-11(19)2-1-3-12(14)20/h1-8H,(H,21,24)(H,22,26)(H,23,25) | ||||
| InChIKey | BDRDBXXWQDFXEC-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 24864079 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 4Y72 Human CDK1/CyclinB1/CKS2 With Inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [1] |
| PDB Sequence |
LGSMEDYTKI
7 EKIGEGTYGV17 VYKGRHKTTG27 QVVAMKKIRL37 ESEEEGVPST47 AIREISLLKE 57 LRHPNIVSLQ67 DVLMQDSRLY77 LIFEFLSMDL87 KKYLDSIPPG97 QYMDSSLVKS 107 YLYQILQGIV117 FCHSRRVLHR127 DLKPQNLLID137 DKGTIKLADF147 GLARAFGIPI 157 RVYTHEVVTL167 WYRSPEVLLG177 SARYSTPVDI187 WSIGTIFAEL197 ATKKPLFHGD 207 SEIDQLFRIF217 RALGTPNNEV227 WPEVESLQDY237 KNTFPKWKPG247 SLASHVKNLD 257 ENGLDLLSKM267 LIYDPAKRIS277 GKMALNHPYF287 ND
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| PDB ID: 5HQ0 Ternary complex of human proteins CDK1, Cyclin B and CKS2, bound to an inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [1] |
| PDB Sequence |
LGSMEDYTKI
7 EKIGEGTYGV17 VYKGRHKTTG27 QVVAMKKIRL37 ESEEEGVPST47 AIREISLLKE 57 LRHPNIVSLQ67 DVLMQDSRLY77 LIFEFLSMDL87 KKYLDSIPPG97 QYMDSSLVKS 107 YLYQILQGIV117 FCHSRRVLHR127 DLKPQNLLID137 DKGTIKLADF147 GLARAFGIPI 157 RVYTHEVVTL167 WYRSPEVLLG177 SARYSTPVDI187 WSIGTIFAEL197 ATKKPLFHGD 207 SEIDQLFRIF217 RALGTPNNEV227 WPEVESLQDY237 KNTFPKWKPG247 SLASHVKNLD 257 ENGLDLLSKM267 LIYDPAKRIS277 GKMALNHPYF287 ND
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | CDK1 structures reveal conserved and unique features of the essential cell cycle CDK. Nat Commun. 2015 Apr 13;6:6769. | ||||
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