Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T58449 | Target Info | |||
| Target Name | Cyclin-dependent kinase 7 (CDK7) | ||||
| Synonyms | TFIIH basal transcription factor complex kinase subunit; Serine/threonine-protein kinase 1; P39 Mo15; MO15; Cell division protein kinase 7; CDKN7; CDK-activating kinase 1; CDK-activating kinase; CAK1; CAK; 39 kDa protein kinase | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | CDK7 | ||||
| Biochemical Class | Kinase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Samuraciclib | Ligand Info | |||
| Canonical SMILES | CC(C)C1=C2N=C(C=C(N2N=C1)NCC3=CC=CC=C3)NCC4CCNCC4O | ||||
| InChI | 1S/C22H30N6O/c1-15(2)18-13-26-28-21(25-11-16-6-4-3-5-7-16)10-20(27-22(18)28)24-12-17-8-9-23-14-19(17)29/h3-7,10,13,15,17,19,23,25,29H,8-9,11-12,14H2,1-2H3,(H,24,27)/t17-,19+/m1/s1 | ||||
| InChIKey | YCVGLKWJKIKVBI-MJGOQNOKSA-N | ||||
| PubChem Compound ID | 91844733 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 7B5O Cryo-EM structure of the human CAK bound to ICEC0942 at 2.5 Angstroms resolution | ||||||
| Method | Electron microscopy | Resolution | 2.50 Å | Mutation | No | [1] |
| PDB Sequence |
KRYEKLDFLG
19 EGQFATVYKA29 RDKNTNQIVA39 IKKIKLAKDG54 INRTALREIK64 LLQELSHPNI 74 IGLLDAFGHK84 SNISLVFDFM94 ETDLEVIIKD104 NSLVLTPSHI114 KAYMLMTLQG 124 LEYLHQHWIL134 HRDLKPNNLL144 LDENGVLKLA154 DFGLAKSFGS164 PNRAYTHQVV 174 TRWYRAPELL184 FGARMYGVGV194 DMWAVGCILA204 ELLLRVPFLP214 GDSDLDQLTR 224 IFETLGTPTE234 EQWPDMCSLP244 DYVTFKSFPG254 IPLHHIFSAA264 GDDLLDLIQG 274 LFLFNPCARI284 TATQALKMKY294 FSNRPGPTPG304 CQLPRPN
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| PDB ID: 7B5Q Cryo-EM structure of the human CAK bound to ICEC0942 (PHENIX-OPLS3e) | ||||||
| Method | Electron microscopy | Resolution | 2.50 Å | Mutation | No | [1] |
| PDB Sequence |
KRYEKLDFLG
19 EGQFATVYKA29 RDKNTNQIVA39 IKKIKLAKDG54 INRTALREIK64 LLQELSHPNI 74 IGLLDAFGHK84 SNISLVFDFM94 ETDLEVIIKD104 NSLVLTPSHI114 KAYMLMTLQG 124 LEYLHQHWIL134 HRDLKPNNLL144 LDENGVLKLA154 DFGLAKSFGS164 PNRAYTHQVV 174 TRWYRAPELL184 FGARMYGVGV194 DMWAVGCILA204 ELLLRVPFLP214 GDSDLDQLTR 224 IFETLGTPTE234 EQWPDMCSLP244 DYVTFKSFPG254 IPLHHIFSAA264 GDDLLDLIQG 274 LFLFNPCARI284 TATQALKMKY294 FSNRPGPTPG304 CQLPRPN
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LEU18
2.392
GLY19
3.515
GLU20
4.952
VAL26
2.032
ALA39
2.728
ILE40
4.672
LYS41
2.548
ILE75
2.337
PHE91
2.253
ASP92
2.307
PHE93
2.678
MET94
1.861
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | 2.5??-resolution structure of human CDK-activating kinase bound to the clinical inhibitor ICEC0942. Biophys J. 2021 Feb 16;120(4):677-686. | ||||
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