Structure of PDB 4f7j Chain A Binding Site BS01

Receptor Information
>4f7j Chain A (length=326) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDYDFKVKLSSERERVEDLFEYEGCKVGRGTYGHVYKAKRKDGKDDKDYA
LKQIEGTGISMSACREIALLRELKHPNVISLQKVFLSHADRKVWLLFDYA
EHDLWHIIKFHRQLPRGMVKSLLYQILDGIHYLHANWVLHRDLKPANILV
MGEGPERGRVKIADMGFVTFWYRAPELLLGARHYTKAIDIWAIGCIFAEL
LTSEPIFHCRQNPYHHDQLDRIFNVMGFPADKDWEDIKKMPEHSTLMKDF
RRNTYTNCSLIKYMEKHKVKPDSKAFHLLQKLLTMDPIKRITSEQAMQDP
YFLEDPLPTSDVFAGCQIPYPKREFL
Ligand information
Ligand ID0SU
InChIInChI=1S/C17H24N4O2/c1-12-5-7-13(8-6-12)21-15(19-16(23)18-9-10-22)11-14(20-21)17(2,3)4/h5-8,11,22H,9-10H2,1-4H3,(H2,18,19,23)
InChIKeyQTPQATQIABNKIE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(NCCO)Nc2cc(nn2c1ccc(cc1)C)C(C)(C)C
CACTVS 3.370Cc1ccc(cc1)n2nc(cc2NC(=O)NCCO)C(C)(C)C
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)NCCO
FormulaC17 H24 N4 O2
Name1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-(2-hydroxyethyl)urea
ChEMBL
DrugBank
ZINCZINC000095921134
PDB chain4f7j 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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PDB4f7j Structure-kinetic relationship study of CDK8/CycC specific compounds.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		Y32 K52 S62 R65 E66 A172 D173
Binding residue
(residue number reindexed from 1)		Y32 K52 S62 R65 E66 A163 D164
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.24,Kd=5.82uM
Enzymatic activity
Catalytic site (original residue number in PDB) D151 K153 N156 D173 T196
Catalytic site (residue number reindexed from 1) D142 K144 N147 D164 T169
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:4f7j, PDBe:4f7j, PDBj:4f7j
PDBsum4f7j
PubMed23630251
UniProtP49336|CDK8_HUMAN Cyclin-dependent kinase 8 (Gene Name=CDK8)

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