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-{[5-(Cyclohexyloxy)[1,2,4]triazolo[1,5-A]pyrimidin-7-YL]amino}benzenesulfonamide | Ligand Info | |||
| Canonical SMILES | C1CCC(CC1)OC2=NC3=NC=NN3C(=C2)NC4=CC=C(C=C4)S(=O)(=O)N | ||||
| InChI | 1S/C17H20N6O3S/c18-27(24,25)14-8-6-12(7-9-14)21-15-10-16(22-17-19-11-20-23(15)17)26-13-4-2-1-3-5-13/h6-11,13,21H,1-5H2,(H2,18,24,25) | ||||
| InChIKey | RPJIMTALCNCQLV-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 11574606 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 2C6M Crystal structure of the human CDK2 complexed with the triazolopyrimidine inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [1] |
| PDB Sequence |
MENFQKVEKI
10 GEGTYGVVYK20 ARNKLTGEVV30 ALKKIRLVPS46 TAIREISLLK56 ELNHPNIVKL 66 LDVIHTENKL76 YLVFEFLHQD86 LKKFMDASAL96 TGIPLPLIKS106 YLFQLLQGLA 116 FCHSHRVLHR126 DLKPQNLLIN136 TEGAIKLADF146 GLARAFGVPV156 RTYTHEVVTL 166 WYRAPEILLG176 CKYYSTAVDI186 WSLGCIFAEM196 VTRRALFPGD206 SEIDQLFRIF 216 RTLGTPDEVV226 WPGVTSMPDY236 KPSFPKWARQ246 DFSKVVPPLD256 EDGRSLLSQM 266 LHYDPNKRIS276 AKAALAHPFF286 QDVTKPVPHL296
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| PDB ID: 2C6T Crystal structure of the human CDK2 complexed with the triazolopyrimidine inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 2.61 Å | Mutation | No | [1] |
| PDB Sequence |
MENFQKVEKI
10 GEGTYGVVYK20 ARNKLTGEVV30 ALKKIRLDTE40 TEGVPSTAIR50 EISLLKELNH 60 PNIVKLLDVI70 HTENKLYLVF80 EFLHQDLKKF90 MDASALTGIP100 LPLIKSYLFQ 110 LLQGLAFCHS120 HRVLHRDLKP130 QNLLINTEGA140 IKLADFGLAR150 AFGVPVRTYH 161 EVVTLWYRAP171 EILLGCKYYS181 TAVDIWSLGC191 IFAEMVTRRA201 LFPGDSEIDQ 211 LFRIFRTLGT221 PDEVVWPGVT231 SMPDYKPSFP241 KWARQDFSKV251 VPPLDEDGRS 261 LLSQMLHYDP271 NKRISAKAAL281 AHPFFQDVTK291 PVPHL
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Triazolo[1,5-a]pyrimidines as novel CDK2 inhibitors: protein structure-guided design and SAR. Bioorg Med Chem Lett. 2006 Mar 1;16(5):1353-7. | ||||
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