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 | 6-O-Cyclohexylmethyl Guanine | Ligand Info | |||
| Canonical SMILES | C1CCC(CC1)COC2=NC(=NC3=C2NC=N3)N | ||||
| InChI | 1S/C12H17N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h7-8H,1-6H2,(H3,13,14,15,16,17) | ||||
| InChIKey | MWGXGTJJAOZBNW-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 4564 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 1E1V HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR NU2058 | ||||||
| Method | X-ray diffraction | Resolution | 1.95 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: 1H1P Structure of human Thr160-phospho CDK2/cyclin A complexed with the inhibitor NU2058 | ||||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [2] |
| PDB Sequence |
SMENFQKVEK
9 IGEGTYGVVY19 KARNKLTGEV29 VALKKIRLDT39 ETEGVPSTAI49 REISLLKELN 59 HPNIVKLLDV69 IHTENKLYLV79 FEFLHQDLKK89 FMDASALTGI99 PLPLIKSYLF 109 QLLQGLAFCH119 SHRVLHRDLK129 PQNLLINTEG139 AIKLADFGLA149 RAFGVPVRTY 159 HEVVTLWYRA170 PEILLGCKYY180 STAVDIWSLG190 CIFAEMVTRR200 ALFPGDSEID 210 QLFRIFRTLG220 TPDEVVWPGV230 TSMPDYKPSF240 PKWARQDFSK250 VVPPLDEDGR 260 SLLSQMLHYD270 PNKRISAKAA280 LAHPFFQDVT290 KPVPHL
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Identification of novel purine and pyrimidine cyclin-dependent kinase inhibitors with distinct molecular interactions and tumor cell growth inhibition profiles. J Med Chem. 2000 Jul 27;43(15):2797-804. | ||||
| REF 2 | Structure-based design of a potent purine-based cyclin-dependent kinase inhibitor. Nat Struct Biol. 2002 Oct;9(10):745-9. | ||||
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