Structure of PDB 4f7n Chain A Binding Site BS01

Receptor Information
>4f7n Chain A (length=334) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KMDYDFKVKLSSERERVEDLFEYEGCKVGRGTYGHVYKAKRKDGKDDKDY
ALKQIEGTGISMSACREIALLRELKHPNVISLQKVFLSHADRKVWLLFDY
AEHDLWHIIKFHRASVQLPRGMVKSLLYQILDGIHYLHANWVLHRDLKPA
NILVMGEGPERGRVKIADMGFVVTFWYRAPELLLGARHYTKAIDIWAIGC
IFAELLTSEPIFHCRQENPYHHDQLDRIFNVMGFPADKDWEDIKKMPEHS
TLMKDFRRNTYTNCSLIKYMEKHKVKPDSKAFHLLQKLLTMDPIKRITSE
QAMQDPYFLEDPLPTSDVFAGCQIPYPKREFLTE
Ligand information
Ligand ID0SV
InChIInChI=1S/C20H30N4O2/c1-15-8-10-16(11-9-15)24-18(14-17(23-24)20(2,3)4)22-19(26)21-12-6-5-7-13-25/h8-11,14,25H,5-7,12-13H2,1-4H3,(H2,21,22,26)
InChIKeyKYUWRMMQYZFHGQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(NCCCCCO)Nc2cc(nn2c1ccc(cc1)C)C(C)(C)C
CACTVS 3.370Cc1ccc(cc1)n2nc(cc2NC(=O)NCCCCCO)C(C)(C)C
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)NCCCCCO
FormulaC20 H30 N4 O2
Name1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-(5-hydroxypentyl)urea
ChEMBL
DrugBank
ZINCZINC000095921130
PDB chain4f7n Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4f7n Structure-kinetic relationship study of CDK8/CycC specific compounds.
Resolution2.65 Å
Binding residue
(original residue number in PDB)		A50 S62 R65 E66 L70 I79 F97 L158 A172 D173
Binding residue
(residue number reindexed from 1)		A51 S63 R66 E67 L71 I80 F98 L153 A167 D168
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.10,Kd=0.08uM
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 T174
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4f7n, PDBe:4f7n, PDBj:4f7n
PDBsum4f7n
PubMed23630251
UniProtP49336|CDK8_HUMAN Cyclin-dependent kinase 8 (Gene Name=CDK8)

[Back to BioLiP]