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 | Cysteinesulfonic Acid | Ligand Info | |||
| Canonical SMILES | C(C(C(=O)O)N)S(=O)(=O)O | ||||
| InChI | 1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1 | ||||
| InChIKey | XVOYSCVBGLVSOL-REOHCLBHSA-N | ||||
| PubChem Compound ID | 72886 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6Q3F CDK2 in complex with FragLite2 | ||||||
| Method | X-ray diffraction | Resolution | 1.18 Å | Mutation | No | [1] |
| PDB Sequence |
SPEFMENFQK
6 VEKIGEGTYG16 VVYKARNKLT26 GEVVALKKIP45 STAIREISLL55 KELNHPNIVK 65 LLDVIHTENK75 LYLVFEFLHQ85 DLKKFMDASA95 LTGIPLPLIK105 SYLFQLLQGL 115 AFCHSHRVLH125 RDLKPQNLLI135 NTEGAIKLAD145 FGLARAFGVP155 VRTYTHEVVT 165 LWYRAPEILL175 GKYYSTAVDI186 WSLGCIFAEM196 VTRRALFPGD206 SEIDQLFRIF 216 RTLGTPDEVV226 WPGVTSMPDY236 KPSFPKWARQ246 DFSKVVPPLD256 EDGRSLLSQM 266 LHYDPNKRIS276 AKAALAHPFF286 QDVTKPVPHL296 RL
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| PDB ID: 6Q4F CDK2 in complex with FragLite32 | ||||||
| Method | X-ray diffraction | Resolution | 1.21 Å | Mutation | No | [1] |
| PDB Sequence |
EFMENFQKVE
8 KIGEGTYGVV18 YKARNKLTGE28 VVALKKIRLP45 STAIREISLL55 KELNHPNIVK 65 LLDVIHTENK75 LYLVFEFLHQ85 DLKKFMDASA95 LTGIPLPLIK105 SYLFQLLQGL 115 AFCHSHRVLH125 RDLKPQNLLI135 NTEGAIKLAD145 FGLARAFGVP155 VRTYTHEVVT 165 LWYRAPEILL175 GKYYSTAVDI186 WSLGCIFAEM196 VTRRALFPGD206 SEIDQLFRIF 216 RTLGTPDEVV226 WPGVTSMPDY236 KPSFPKWARQ246 DFSKVVPPLD256 EDGRSLLSQM 266 LHYDPNKRIS276 AKAALAHPFF286 QDVTKPVPHL296 RL
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| PDB ID: 6Q3C CDK2 in complex with FragLite1 | ||||||
| Method | X-ray diffraction | Resolution | 1.29 Å | Mutation | No | [1] |
| PDB Sequence |
ENFQKVEKIG
11 EGTYGVVYKA21 RNKLTGEVVA31 LKKIRPSTAI49 REISLLKELN59 HPNIVKLLDV 69 IHTENKLYLV79 FEFLHQDLKK89 FMDASALTGI99 PLPLIKSYLF109 QLLQGLAFCH 119 SHRVLHRDLK129 PQNLLINTEG139 AIKLADFGLA149 RAFGVPVRTY159 THEVVTLWYR 169 APEILLGKYY180 STAVDIWSLG190 CIFAEMVTRR200 ALFPGDSEID210 QLFRIFRTLG 220 TPDEVVWPGV230 TSMPDYKPSF240 PKWARQDFSK250 VVPPLDEDGR260 SLLSQMLHYD 270 PNKRISAKAA280 LAHPFFQDVT290 KPVPHLRL
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| PDB ID: 4ERW CDK2 in complex with staurosporine | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [2] |
| PDB Sequence |
MENFQKVEKI
10 GEGTYGVVYK20 ARNKLTGEVV30 ALKKIRLGVP45 STAIREISLL55 KELNHPNIVK 65 LLDVIHTENK75 LYLVFEFLHQ85 DLKKFMDASA95 LTGIPLPLIK105 SYLFQLLQGL 115 AFCHSHRVLH125 RDLKPQNLLI135 NTEGAIKLAD145 FGLARAFGVP155 VRTYTHEVVT 165 LWYRAPEILL175 GKYYSTAVDI186 WSLGCIFAEM196 VTRRALFPGD206 SEIDQLFRIF 216 RTLGTPDEVV226 WPGVTSMPDY236 KPSFPKWARQ246 DFSKVVPPLD256 EDGRSLLSQM 266 LHYDPNKRIS276 AKAALAHPFF286 QDVTKPVPHL296 RL
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation. J Med Chem. 2019 Apr 11;62(7):3741-3752. | ||||
| REF 2 | A novel approach to the discovery of small-molecule ligands of CDK2. Chembiochem. 2012 Sep 24;13(14):2128-36. | ||||
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