Structure of PDB 6qtg Chain A Binding Site BS01

Receptor Information
>6qtg Chain A (length=329) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMDYDFKVKLSSERERVEDLFEYEGCKVGRGTYGHVYKAKRKDGKDDKDY
ALKQIEGTGISMSACREIALLRELKHPNVISLQKVFLSHADRKVWLLFDY
AEHDLWHIIKFHRASKLPRGMVKSLLYQILDGIHYLHANWVLHRDLKPAN
ILVMGEGPERGRVKIADMGVTFWYRAPELLLGARHYTKAIDIWAIGCIFA
ELLTSEPIFHCRQSNPYHHDQLDRIFNVMGFPADKDWEDIKKMPEHSTLM
KDFRRNTYTNCSLIKYMEKHKVKPDSKAFHLLQKLLTMDPIKRITSEQAM
QDPYFLEDPLPTSDVFAGCQIPYPKREFL
Ligand information
Ligand IDJH8
InChIInChI=1S/C22H20N4O/c1-25(2)22(27)15-26-14-19(12-24-26)16-7-9-17(10-8-16)21-13-23-11-18-5-3-4-6-20(18)21/h3-14H,15H2,1-2H3
InChIKeyWULUGQONDYDNKY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN(C)C(=O)Cn1cc(cn1)c2ccc(cc2)c3cncc4ccccc34
OpenEye OEToolkits 2.0.7CN(C)C(=O)Cn1cc(cn1)c2ccc(cc2)c3cncc4c3cccc4
FormulaC22 H20 N4 O
Name2-[4-(4-isoquinolin-4-ylphenyl)pyrazol-1-yl]-~{N},~{N}-dimethyl-ethanamide
ChEMBLCHEMBL4455382
DrugBank
ZINC
PDB chain6qtg 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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PDB6qtg Selective and Potent CDK8/19 Inhibitors Enhance NK-Cell Activity and Promote Tumor Surveillance.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		G28 R29 V35 A50 F97 A100 D103 H106 L158 R356
Binding residue
(residue number reindexed from 1)		G29 R30 V36 A51 F98 A101 D104 H107 L152 R326
Annotation score1
Binding affinityBindingDB: Kd=0.770000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D151 K153 N156 D173 T196
Catalytic site (residue number reindexed from 1) D145 K147 N150 D167 T171
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:6qtg, PDBe:6qtg, PDBj:6qtg
PDBsum6qtg
PubMed32024684
UniProtP49336|CDK8_HUMAN Cyclin-dependent kinase 8 (Gene Name=CDK8)

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