Structure of PDB 5xs2 Chain A Binding Site BS01

Receptor Information
>5xs2 Chain A (length=366) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEFMDYDFKVKLSSERERVEDLFEYEGCKVGRGTYGHVYKAKRKDGKDDK
DYALKQIEGTGISMSACREIALLRELKHPNVISLQKVFLSHADRKVWLLF
DYAEHDLWHIIKFHRASKANKKPVQLPRGMVKSLLYQILDGIHYLHANWV
LHRDLKPANILVMGEGPERGRVKIADMGFARLFNSPLKPLADLDPVVVTF
WYRAPELLLGARHYTKAIDIWAIGCIFAELLTSEPIFHCRQEDIKTSNPY
HHDQLDRIFNVMGFPADKDWEDIKKMPEHSTLMKDFRRNTYTNCSLIKYM
EKHKVKPDSKAFHLLQKLLTMDPIKRITSEQAMQDPYFLEDPLPTSDVFA
GCQIPYPKREFLTEEE
Ligand information
Ligand ID8D6
InChIInChI=1S/C10H8ClN3O/c11-8-7(5-14-9(8)10(12)15)6-1-3-13-4-2-6/h1-5,14H,(H2,12,15)
InChIKeyPGLBZRZEQTVNDN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC(=O)c1[nH]cc(c1Cl)c2ccncc2
OpenEye OEToolkits 2.0.6c1cnccc1c2c[nH]c(c2Cl)C(=O)N
FormulaC10 H8 Cl N3 O
Name3-chloranyl-4-pyridin-4-yl-1H-pyrrole-2-carboxamide
ChEMBLCHEMBL4072496
DrugBank
ZINC
PDB chain5xs2 Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5xs2 Discovery of potent and selective CDK8 inhibitors through FBDD approach
Resolution2.04 Å
Binding residue
(original residue number in PDB)		Y32 V35 A50 K52 F97 Y99 A100 L158 D173
Binding residue
(residue number reindexed from 1)		Y35 V38 A53 K55 F100 Y102 A103 L161 D176
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.30,IC50=0.005uM
BindingDB: IC50=5nM
Enzymatic activity
Catalytic site (original residue number in PDB) D151 K153 N156 D173 N181 T196
Catalytic site (residue number reindexed from 1) D154 K156 N159 D176 N184 T199
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
View graph for
Biological Process
External links
PDB RCSB:5xs2, PDBe:5xs2, PDBj:5xs2
PDBsum5xs2
PubMed28802632
UniProtP49336|CDK8_HUMAN Cyclin-dependent kinase 8 (Gene Name=CDK8)

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