Structure of PDB 3tnh Chain A Binding Site BS01

Receptor Information
>3tnh Chain A (length=289) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VECPFCDEVSKYEKLAKIGQGTFGEVFKARHRKTGQKVALKKVLMENEKE
GFPITALREIKILQLLKHENVVNLIEICRTSIYLVFDFCEHDLAGLLSNV
LVKFTLSEIKRVMQMLLNGLYYIHRNKILHRDMKAANVLITRDGVLKLAD
FGLARAFSNRYTNRVVTLWYRPPELLLGERDYGPPIDLWGAGCIMAEMWT
RSPIMQGNTEQHQLALISQLCGSITPEVWPNVDNKVKDRLKAYVRDPYAL
DLIDKLLVLDPAQRIDSDDALNHDFFWSDPMPSDLKGML
Ligand information
Ligand IDF18
InChIInChI=1S/C9H10N6O/c10-8-7(9(11)15-14-8)13-12-5-1-3-6(16)4-2-5/h1-4,16H,(H5,10,11,14,15)/b13-12-
InChIKeyAYZRKFOEZQBUEA-SEYXRHQNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.5c1cc(ccc1N=Nc2c([nH]nc2N)N)O
OpenEye OEToolkits 1.7.5c1cc(ccc1/N=N\c2c([nH]nc2N)N)O
CACTVS 3.385Nc1[nH]nc(N)c1N=Nc2ccc(O)cc2
ACDLabs 10.04N(=N\c1c(nnc1N)N)\c2ccc(O)cc2
FormulaC9 H10 N6 O
Name4-[(E)-(3,5-DIAMINO-1H-PYRAZOL-4-YL)DIAZENYL]PHENOL;
CAN508
ChEMBL
DrugBank
ZINCZINC000100424605
PDB chain3tnh Chain A Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3tnh The CDK9 C-helix Exhibits Conformational Plasticity That May Explain the Selectivity of CAN508.
Resolution3.202 Å
Binding residue
(original residue number in PDB)		A46 E66 F103 C106 L156 D167
Binding residue
(residue number reindexed from 1)		A39 E59 F86 C89 L139 D150
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.46,IC50=0.35uM
BindingDB: IC50=3.5e+2nM
Enzymatic activity
Catalytic site (original residue number in PDB) D149 K151 A153 N154 D167 T191
Catalytic site (residue number reindexed from 1) D132 K134 A136 N137 D150 T167
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:3tnh, PDBe:3tnh, PDBj:3tnh
PDBsum3tnh
PubMed22292676
UniProtP50750|CDK9_HUMAN Cyclin-dependent kinase 9 (Gene Name=CDK9)

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