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 | Lysine Nz-Carboxylic Acid | Ligand Info | |||
| Canonical SMILES | C(CCNC(=O)O)CC(C(=O)O)N | ||||
| InChI | 1S/C7H14N2O4/c8-5(6(10)11)3-1-2-4-9-7(12)13/h5,9H,1-4,8H2,(H,10,11)(H,12,13)/t5-/m0/s1 | ||||
| InChIKey | PWIKLEYMFKCERQ-YFKPBYRVSA-N | ||||
| PubChem Compound ID | 17754054 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 1H01 CDK2 in complex with a disubstituted 2, 4-bis anilino pyrimidine CDK4 inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 1.79 Å | Mutation | No | [1] |
| PDB Sequence |
MENFQKVEKI
10 GEGTYGVVYK20 ARNKLTGEVV30 ALKIRSTAIR50 EISLLKELNH60 PNIVKLLDVI 70 HTENKLYLVF80 EFLHQDLKKF90 MDASALTGIP100 LPLIKSYLFQ110 LLQGLAFCHS 120 HRVLHRDLKP130 QNLLINTEGA140 IKLADFGLAR150 AFGVPVRTYT160 HEVVTLWYRA 170 PEILLGCKYY180 STAVDIWSLG190 CIFAEMVTRR200 ALFPGDSEID210 QLFRIFRTLG 220 TPDEVVWPGV230 TSMPDYKPSF240 PKWARQDFSK250 VVPPLDEDGR260 SLLSQMLHYD 270 PNKRISAKAA280 LAHPFFQDVT290 KPVPHL
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| PDB ID: 1OIR Imidazopyridines: a potent and selective class of Cyclin-dependent Kinase inhibitors identified through Structure-based hybridisation | ||||||
| Method | X-ray diffraction | Resolution | 1.91 Å | Mutation | No | [2] |
| PDB Sequence |
MENFQKVEKI
10 GEGTYGVVYK20 ARNKLTGEVV30 ALKIRLTAIR50 EISLLKELNH60 PNIVKLLDVI 70 HTENKLYLVF80 EFLHQDLKKF90 MDASALTGIP100 LPLIKSYLFQ110 LLQGLAFCHS 120 HRVLHRDLKP130 QNLLINTEGA140 IKLADFGLAR150 AFGVPVRTYT160 HEVVTLWYRA 170 PEILLGCKYY180 STAVDIWSLG190 CIFAEMVTRR200 ALFPGDSEID210 QLFRIFRTLG 220 TPDEVVWPGV230 TSMPDYKPSF240 PKWARQDFSK250 VVPPLDEDGR260 SLLSQMLHYD 270 PNKRISAKAA280 LAHPFFQDVT290 KPVPHL
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| PDB ID: 7VDU The structure of cyclin-dependent kinase 2 (CDK2) in complex with Compound 1 | ||||||
| Method | X-ray diffraction | Resolution | 1.53 Å | Mutation | No | [3] |
| PDB Sequence |
GAMENFQKVE
8 KIGEGTYGVV18 YKARNKLTGE28 VVALKIRLPS46 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: 5MHQ CCT068127 in complex with CDK2 | ||||||
| Method | X-ray diffraction | Resolution | 1.30 Å | Mutation | No | [4] |
| PDB Sequence |
PEFMENFQKV
7 EKIGEGTYGV17 VYKARNKLTG27 EVVALKIRLT47 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 DVTKPVPHLR297 L
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KCX or .KCX2 or .KCX3 or :3KCX;style chemicals stick;color identity;select .A:13 or .A:14 or .A:15 or .A:16 or .A:17 or .A:18 or .A:31 or .A:32 or .A:34 or .A:35 or .A:76 or .A:77 or .A:78 or .A:80 or .A:145 or .A:148; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Cyclin-dependent kinase 4 inhibitors as a treatment for cancer. Part 1: identification and optimisation of substituted 4,6-bis anilino pyrimidines. Bioorg Med Chem Lett. 2003 Sep 15;13(18):2955-60. | ||||
| REF 2 | Imidazo[1,2-a]pyridines: a potent and selective class of cyclin-dependent kinase inhibitors identified through structure-based hybridisation. Bioorg Med Chem Lett. 2003 Sep 15;13(18):3021-6. | ||||
| REF 3 | Discovery and Optimization of Highly Selective Inhibitors of CDK5. J Med Chem. 2022 Feb 24;65(4):3575-3596. | ||||
| REF 4 | Molecular profiling and combinatorial activity of CCT068127: a potent CDK2 and CDK9 inhibitor. Mol Oncol. 2018 Mar;12(3):287-304. | ||||
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