Structure of PDB 4f6u Chain A Binding Site BS01

Receptor Information
>4f6u 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]
DKMDYDFKVKLSSERERVEDLFEYEGCKVGRGTYGHVYKAKRKDGKDDKD
YALKQIEGTGISMSACREIALLRELKHPNVISLQKVFLSHADRKVWLLFD
YAEHDLWHIIKFHRASKVQLPRGMVKSLLYQILDGIHYLHANWVLHRDLK
PANILVMGEGPERGRVKIADMGFVVTFWYRAPELLLGARHYTKAIDIWAI
GCIFAELLTSEPIFHCRQENPYHHDQLDRIFNVMGFPADKDWEDIKKMPE
HSTLMKDFRRNTYTNCSLIKYMEKHKVKPDSKAFHLLQKLLTMDPIKRIT
SEQAMQDPYFLEDPLPTSDVFAGCQIPYPKREFL
Ligand information
Ligand ID0SR
InChIInChI=1S/C22H33N5O2/c1-17-6-8-18(9-7-17)27-20(16-19(25-27)22(2,3)4)24-21(28)23-10-5-11-26-12-14-29-15-13-26/h6-9,16H,5,10-15H2,1-4H3,(H2,23,24,28)
InChIKeyLCMQASKUJYHHDV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(Nc2cc(nn2c1ccc(cc1)C)C(C)(C)C)NCCCN3CCOCC3
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)NCCCN3CCOCC3
CACTVS 3.370Cc1ccc(cc1)n2nc(cc2NC(=O)NCCCN3CCOCC3)C(C)(C)C
FormulaC22 H33 N5 O2
Name1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[3-(morpholin-4-yl)propyl]urea
ChEMBL
DrugBank
ZINCZINC000095921131
PDB chain4f6u 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

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PDB4f6u Structure-kinetic relationship study of CDK8/CycC specific compounds.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		Y32 A50 S62 R65 E66 I79 F97 A100 I171 A172 D173
Binding residue
(residue number reindexed from 1)		Y34 A52 S64 R67 E68 I81 F99 A102 I168 A169 D170
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.15,Kd=0.70uM
Enzymatic activity
Catalytic site (original residue number in PDB) D151 K153 N156 D173 T196
Catalytic site (residue number reindexed from 1) D148 K150 N153 D170 T176
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:4f6u, PDBe:4f6u, PDBj:4f6u
PDBsum4f6u
PubMed23630251
UniProtP49336|CDK8_HUMAN Cyclin-dependent kinase 8 (Gene Name=CDK8)

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