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 | Staurosporine | Ligand Info | |||
| Canonical SMILES | CC12C(C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)NC)OC | ||||
| InChI | 1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1 | ||||
| InChIKey | HKSZLNNOFSGOKW-FYTWVXJKSA-N | ||||
| PubChem Compound ID | 44259 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 1AQ1 HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR STAUROSPORINE | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [1] |
| PDB Sequence |
MENFQKVEKI
10 GEGTYGVVYK20 ARNKLTGEVV30 ALKKIVPSTA48 IREISLLKEL58 NHPNIVKLLD 68 VIHTENKLYL78 VFEFLHQDLK88 KFMDASALTG98 IPLPLIKSYL108 FQLLQGLAFC 118 HSHRVLHRDL128 KPQNLLINTE138 GAIKLADFGL148 EVVTLWYRAP171 EILLGCKYYS 181 TAVDIWSLGC191 IFAEMVTRRA201 LFPGDSEIDQ211 LFRIFRTLGT221 PDEVVWPGVT 231 SMPDYKPSFP241 KWARQDFSKV251 VPPLDEDGRS261 LLSQMLHYDP271 NKRISAKAAL 281 AHPFFQDVTK291 PVPHLRL
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| PDB ID: 7NVQ Aerosol-soaked human cdk2 crystals with Staurosporine | ||||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | No | [2] |
| PDB Sequence |
MENFQKVEKI
10 GEGTYGVVYK20 ARNKLTGEVV30 ALKKIRLPST47 AIREISLLKE57 LNHPNIVKLL 67 DVIHTENKLY77 LVFEFLHQDL87 KKFMDASALT97 GIPLPLIKSY107 LFQLLQGLAF 117 CHSHRVLHRD127 LKPQNLLINT137 EGAIKLADFG147 LARAFGVPVR157 TYTHEVVTLW 167 YRAPEILLGC177 KYYSTAVDIW187 SLGCIFAEMV197 TRRALFPGDS207 EIDQLFRIFR 217 TLGTPDEVVW227 PGVTSMPDYK237 PSFPKWARQD247 FSKVVPPLDE257 DGRSLLSQML 267 HYDPNKRISA277 KAALAHPFFQ287 DVTKPVP
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| PDB ID: 4ERW CDK2 in complex with staurosporine | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [3] |
| 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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| PDB ID: 4EZ7 CDK2 in complex with staurosporine and 2 molecules of 8-anilino-1-naphthalene sulfonic acid | ||||||
| Method | X-ray diffraction | Resolution | 2.49 Å | Mutation | No | [3] |
| PDB Sequence |
SPEFMENFQK
6 VEKIGEGTYG16 VVYKARNKLT26 GEVVALKKIR36 LDTETEGVPS46 TAIREISLLK 56 ELNHPNIVKL66 LDVIHTENKL76 YLVFEFLHQD86 LKKFMDASAL96 TGIPLPLIKS 106 YLFQLLQGLA116 FCHSHRVLHR126 DLKPQNLLIN136 TEGAIKLADF146 GLARAFGVPV 156 RTYTHEVVTL166 WYRAPEILLG176 CKYYSTAVDI186 WSLGCIFAEM196 VTRRALFPGD 206 SEIDQLFRIF216 RTLGTPDEVV226 WPGVTSMPDY236 KPSFPKWARQ246 DFSKVVPPLD 256 EDGRSLLSQM266 LHYDPNKRIS276 AKAALAHPFF286 QDVTKPVPHL296 RL |
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Click to Show 3D Structure of This Binding Site
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Protein kinase inhibition by staurosporine revealed in details of the molecular interaction with CDK2. Nat Struct Biol. 1997 Oct;4(10):796-801. | ||||
| REF 2 | Aerosol-based ligand soaking of reservoir-free protein crystals. J Appl Crystallogr. 2021 May 28;54(Pt 3):895-902. | ||||
| REF 3 | A novel approach to the discovery of small-molecule ligands of CDK2. Chembiochem. 2012 Sep 24;13(14):2128-36. | ||||
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