Structure of PDB 4f70 Chain A Binding Site BS01

Receptor Information
>4f70 Chain A (length=327) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KMDYDFKVKLSSERERVEDLFEYEGCKVGRGTYGHVYKAKRKDGKDDKDY
ALKQIEGTGISMSACREIALLRELKHPNVISLQKVFLSHADRKVWLLFDY
AEHDLWHIIKFHRASKALPRGMVKSLLYQILDGIHYLHANWVLHRDLKPA
NILVMGEGPERGRVKIADMVTFWYRAPELLLGARHYTKAIDIWAIGCIFA
ELLTSEPIFHCRNPYHHDQLDRIFNVMGFPADKDWEDIKKMPEHSTLMKD
FRRNTYTNCSLIKYMEKHKVKPDSKAFHLLQKLLTMDPIKRITSEQAMQD
PYFLEDPLPTSDVFAGCQIPYPKREFL
Ligand information
Ligand ID0ST
InChIInChI=1S/C21H31N5O2/c1-16-5-7-17(8-6-16)26-19(15-18(24-26)21(2,3)4)23-20(27)22-9-10-25-11-13-28-14-12-25/h5-8,15H,9-14H2,1-4H3,(H2,22,23,27)
InChIKeyWTTXDKWUUKCBRY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(NCCN1CCOCC1)Nc3cc(nn3c2ccc(cc2)C)C(C)(C)C
CACTVS 3.370Cc1ccc(cc1)n2nc(cc2NC(=O)NCCN3CCOCC3)C(C)(C)C
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)NCCN3CCOCC3
FormulaC21 H31 N5 O2
Name1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[2-(morpholin-4-yl)ethyl]urea
ChEMBLCHEMBL3401550
DrugBank
ZINCZINC000095921133
PDB chain4f70 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4f70 Structure-kinetic relationship study of CDK8/CycC specific compounds.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		S62 R65 E66 F97 D173 M174
Binding residue
(residue number reindexed from 1)		S63 R66 E67 F98 D168 M169
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.74,Kd=1.82uM
Enzymatic activity
Catalytic site (original residue number in PDB) D151 K153 N156 D173 T196
Catalytic site (residue number reindexed from 1) D146 K148 N151 D168 T171
Enzyme Commision number 2.7.11.22: cyclin-dependent kinase.
2.7.11.23: [RNA-polymerase]-subunit kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

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Molecular Function
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Biological Process
External links
PDB RCSB:4f70, PDBe:4f70, PDBj:4f70
PDBsum4f70
PubMed23630251
UniProtP49336|CDK8_HUMAN Cyclin-dependent kinase 8 (Gene Name=CDK8)

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