Structure of PDB 4f6s Chain A Binding Site BS01

Receptor Information
>4f6s Chain A (length=328) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KMDYDFKVKLSSERERVEDLFEYEGCKVGRGTYGHVYKAKRKDGKDDKDY
ALKQIEGTGISMSACREIALLRELKHPNVISLQKVFLSHADRKVWLLFDY
AEHDLWHIIKFHRASLPRGMVKSLLYQILDGIHYLHANWVLHRDLKPANI
LVMGEGPERGRVKIADMGFAVTFWYRAPELLLGARHYTKAIDIWAIGCIF
AELLTSEPIFHCRNPYHHDQLDRIFNVMGFPADKDWEDIKKMPEHSTLMK
DFRRNTYTNCSLIKYMEKHKVKPDSKAFHLLQKLLTMDPIKRITSEQAMQ
DPYFLEDPLPTSDVFAGCQIPYPKREFL
Ligand information
Ligand ID0SQ
InChIInChI=1S/C15H20N4O/c1-10-5-7-11(8-6-10)19-13(17-14(16)20)9-12(18-19)15(2,3)4/h5-9H,1-4H3,(H3,16,17,20)
InChIKeyPXDGOKVFTJDAPC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(N)Nc2cc(nn2c1ccc(cc1)C)C(C)(C)C
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)N
CACTVS 3.370Cc1ccc(cc1)n2nc(cc2NC(N)=O)C(C)(C)C
FormulaC15 H20 N4 O
Name1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea
ChEMBLCHEMBL5279965
DrugBank
ZINCZINC000095921128
PDB chain4f6s 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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PDB4f6s Structure-kinetic relationship study of CDK8/CycC specific compounds.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		Y32 S62 E66 A172 D173
Binding residue
(residue number reindexed from 1)		Y33 S63 E67 A165 D166
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.49,Kd=3.24uM
Enzymatic activity
Catalytic site (original residue number in PDB) D151 K153 N156 D173 T196
Catalytic site (residue number reindexed from 1) D144 K146 N149 D166 T172
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:4f6s, PDBe:4f6s, PDBj:4f6s
PDBsum4f6s
PubMed23630251
UniProtP49336|CDK8_HUMAN Cyclin-dependent kinase 8 (Gene Name=CDK8)

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