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-[(E)-(3,5-Diamino-1h-Pyrazol-4-Yl)diazenyl]phenol | Ligand Info | |||
| Canonical SMILES | C1=CC(=CC=C1N=NC2=C(NN=C2N)N)O | ||||
| InChI | 1S/C9H10N6O/c10-8-7(9(11)15-14-8)13-12-5-1-3-6(16)4-2-5/h1-4,16H,(H5,10,11,14,15) | ||||
| InChIKey | AYZRKFOEZQBUEA-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 135398514 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 2CLX 4-Arylazo-3,5-diamino-1H-pyrazole CDK Inhibitors: SAR Study, Crystal Structure in Complex with CDK2, Selectivity, and Cellular Effects | ||||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [1] |
| PDB Sequence |
MENFQKVEKI
10 GEGTYGVVYK20 ARNKLTGEVV30 ALKKIRLGVP45 STAIREISLL55 KELNHPNIVK 65 LLDVIHTENK75 LYLVFEFLHQ85 DLKKFMDASA95 LTGIPLPLIK105 SYLFQLLQGL 115 AFCHSHRVLH125 RDLKPQNLLI135 NTEGAIKLAD145 FGLARAFGVP155 VRTYTHEVVT 165 LWYRAPEILL175 GCKYYSTAVD185 IWSLGCIFAE195 MVTRRALFPG205 DSEIDQLFRI 215 FRTLGTPDEV225 VWPGVTSMPD235 YKPSFPKWAR245 QDFSKVVPPL255 DEDGRSLLSQ 265 MLHYDPNKRI275 SAKAALAHPF285 FQDVTKPVPH295 LRL
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| PDB ID: 3TNW Structure of CDK2/cyclin A in complex with CAN508 | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [2] |
| PDB Sequence |
SMENFQKVEK
9 IGEGTYGVVY19 KARNKLTGEV29 VALKKIRLTE42 GVPSTAIREI52 SLLKELNHPN 62 IVKLLDVIHT72 ENKLYLVFEF82 LHQDLKKFMD92 ASALTGIPLP102 LIKSYLFQLL 112 QGLAFCHSHR122 VLHRDLKPQN132 LLINTEGAIK142 LADFGLARAF152 GVPVRTYHEV 163 VTLWYRAPEI173 LLGCKYYSTA183 VDIWSLGCIF193 AEMVTRRALF203 PGDSEIDQLF 213 RIFRTLGTPD223 EVVWPGVTSM233 PDYKPSFPKW243 ARQDFSKVVP253 PLDEDGRSLL 263 SQMLHYDPNK273 RISAKAALAH283 PFFQDVTKPV293 PHLRL
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | 4-arylazo-3,5-diamino-1H-pyrazole CDK inhibitors: SAR study, crystal structure in complex with CDK2, selectivity, and cellular effects. J Med Chem. 2006 Nov 2;49(22):6500-9. | ||||
| REF 2 | The CDK9 C-helix exhibits conformational plasticity that may explain the selectivity of CAN508. ACS Chem Biol. 2012 May 18;7(5):811-6. | ||||
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