Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T70176 | Target Info | |||
| Target Name | Cyclin-dependent kinase 2 (CDK2) | ||||
| Synonyms | Sin3 associated polypeptide; SIN3-associated protein; P33 protein kinase; Cell division protein kinase 2; CDKN2 | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | CDK2 | ||||
| Biochemical Class | Kinase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | 4-(2,4-Dimethyl-1,3-thiazol-5-YL)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine | Ligand Info | |||
| Canonical SMILES | CC1=C(SC(=N1)C)C2=NC(=NC=C2)NC3=CC=C(C=C3)C(F)(F)F | ||||
| InChI | 1S/C16H13F3N4S/c1-9-14(24-10(2)21-9)13-7-8-20-15(23-13)22-12-5-3-11(4-6-12)16(17,18)19/h3-8H,1-2H3,(H,20,22,23) | ||||
| InChIKey | MEZFDQUDLQCVNX-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 447958 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 1PXL HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR [4-(2,4-Dimethyl-thiazol-5-yl)-pyrimidin-2-yl]-(4-trifluoromethyl-phenyl)-amine | ||||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [1] |
| PDB Sequence |
MENFQKVEKI
10 GEGTYGVVYK20 ARNKLTGEVV30 ALKKIVPSTA48 IREISLLKEL58 NHPNIVKLLD 68 VIHTENKLYL78 VFEFLHQDLK88 KFMDASALTG98 IPLPLIKSYL108 FQLLQGLAFC 118 HSHRVLHRDL128 KPQNLLINTE138 GAIKLADFGL148 ARAFGVPVRT158 YTHEVVTLWY 168 RAPEILLGCK178 YYSTAVDIWS188 LGCIFAEMVT198 RRALFPGDSE208 IDQLFRIFRT 218 LGTPDEVVWP228 GVTSMPDYKP238 SFPKWARQDF248 SKVVPPLDED258 GRSLLSQMLH 268 YDPNKRISAK278 AALAHPFFQD288 VTKPVPHLRL298
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| PDB ID: 2C5V Differential Binding Of Inhibitors To Active And Inactive Cdk2 Provides Insights For Drug Design | ||||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | No | [2] |
| PDB Sequence |
MENFQKVEKI
10 GEGTYGVVYK20 ARNKLTGEVV30 ALKKIRLDTE40 TEGVPSTAIR50 EISLLKELNH 60 PNIVKLLDVI70 HTENKLYLVF80 EFLHQDLKKF90 MDASALTGIP100 LPLIKSYLFQ 110 LLQGLAFCHS120 HRVLHRDLKP130 QNLLINTEGA140 IKLADFGLAR150 AFGVPVRTYT 160 HEVVTLWYRA170 PEILLGCKYY180 STAVDIWSLG190 CIFAEMVTRR200 ALFPGDSEID 210 QLFRIFRTLG220 TPDEVVWPGV230 TSMPDYKPSF240 PKWARQDFSK250 VVPPLDEDGR 260 SLLSQMLHYD270 PNKRISAKAA280 LAHPFFQDVT290 KPVPHL
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Discovery of a novel family of CDK inhibitors with the program LIDAEUS: structural basis for ligand-induced disordering of the activation loop. Structure. 2003 Apr;11(4):399-410. | ||||
| REF 2 | Differential binding of inhibitors to active and inactive CDK2 provides insights for drug design. Chem Biol. 2006 Feb;13(2):201-11. | ||||
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