Structure of PDB 6qtj Chain A Binding Site BS01

Receptor Information
>6qtj Chain A (length=330) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMDYDFKVKLSSERERVEDLFEYEGCKVGRGTYGHVYKAKRKDGKDDKDY
ALKQIEGTGISMSACREIALLRELKHPNVISLQKVFLSHADRKVWLLFDY
AEHDLWHIIKFHRASKLPRGMVKSLLYQILDGIHYLHANWVLHRDLKPAN
ILVMGEGPERGRVKIADMGFVTFWYRAPELLLGARHYTKAIDIWAIGCIF
AELLTSEPIFHCRQSNPYHHDQLDRIFNVMGFPADKDWEDIKKMPEHSTL
MKDFRRNTYTNCSLIKYMEKHKVKPDSKAFHLLQKLLTMDPIKRITSEQA
MQDPYFLEDPLPTSDVFAGCQIPYPKREFL
Ligand information
Ligand IDJHK
InChIInChI=1S/C21H19N5O/c1-25(2)21(27)14-26-13-18(10-24-26)15-3-5-16(6-4-15)19-12-23-9-17-7-8-22-11-20(17)19/h3-13H,14H2,1-2H3
InChIKeyOQOHDKVDMBADIN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN(C)C(=O)Cn1cc(cn1)c2ccc(cc2)c3cncc4ccncc34
OpenEye OEToolkits 2.0.7CN(C)C(=O)Cn1cc(cn1)c2ccc(cc2)c3cncc4c3cncc4
FormulaC21 H19 N5 O
Name~{N},~{N}-dimethyl-2-[4-[4-(2,6-naphthyridin-4-yl)phenyl]pyrazol-1-yl]ethanamide
ChEMBL
DrugBank
ZINC
PDB chain6qtj 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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PDB6qtj Selective and Potent CDK8/19 Inhibitors Enhance NK-Cell Activity and Promote Tumor Surveillance.
Resolution2.48 Å
Binding residue
(original residue number in PDB)		G28 R29 A50 I79 F97 A100 H106 L158 R356
Binding residue
(residue number reindexed from 1)		G29 R30 A51 I80 F98 A101 H107 L152 R327
Annotation score1
Binding affinityMOAD: ic50=1.8nM
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 T172
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:6qtj, PDBe:6qtj, PDBj:6qtj
PDBsum6qtj
PubMed32024684
UniProtP49336|CDK8_HUMAN Cyclin-dependent kinase 8 (Gene Name=CDK8)

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