Structure of PDB 4bcj Chain A Binding Site BS01

Receptor Information
>4bcj Chain A (length=310) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DSVECPFCDEVSKYEKLAKIGQGTFGEVFKARHRKTGQKVALKKVLMENE
KEGFPITALREIKILQLLKHENVVNLIEICRTKKGSIYLVFDFCEHDLAG
LLSNVLVKFTLSEIKRVMQMLLNGLYYIHRNKILHRDMKAANVLITRDGV
LKLADFGLARAFSLAPNRYTNRVVTLWYRPPELLLGERDYGPPIDLWGAG
CIMAEMWTRSPIMQGNTEQHQLALISQLCGSITPEVWPNVDNYELYEKLE
LVKGQKRKVKDRLKAYVRDPYALDLIDKLLVLDPAQRIDSDDALNHDFFW
SDPMPSDLKG
Ligand information
Ligand IDT9N
InChIInChI=1S/C16H14N6OS/c1-9-14(24-16(18-2)20-9)13-10(7-17)8-19-15(22-13)21-11-4-3-5-12(23)6-11/h3-6,8,23H,1-2H3,(H,18,20)(H,19,21,22)
InChIKeyNYRVLHGVDPPWJS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01N#Cc1c(nc(nc1)Nc2cccc(O)c2)c3sc(nc3C)NC
OpenEye OEToolkits 1.9.2Cc1c(sc(n1)NC)c2c(cnc(n2)Nc3cccc(c3)O)C#N
CACTVS 3.385CNc1sc(c(C)n1)c2nc(Nc3cccc(O)c3)ncc2C#N
FormulaC16 H14 N6 O S
Name2-[(3-hydroxyphenyl)amino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile
ChEMBLCHEMBL2312188
DrugBank
ZINCZINC000095596931
PDB chain4bcj Chain A Residue 1327 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4bcj Comparative Structural and Functional Studies of 4-(Thiazol- 5-Yl)-2-(Phenylamino)Pyrimidine-5-Carbonitrile Cdk9 Inhibitors Suggest the Basis for Isotype Selectivity.
Resolution3.162 Å
Binding residue
(original residue number in PDB)		F30 A46 V79 F103 C106 E107 H108 D109 L156
Binding residue
(residue number reindexed from 1)		F25 A41 V74 F91 C94 E95 H96 D97 L144
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.96,Ki=11nM
Enzymatic activity
Catalytic site (original residue number in PDB) D149 K151 A153 N154 D167 T191
Catalytic site (residue number reindexed from 1) D137 K139 A141 N142 D155 T175
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
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Biological Process
External links
PDB RCSB:4bcj, PDBe:4bcj, PDBj:4bcj
PDBsum4bcj
PubMed23252711
UniProtP50750|CDK9_HUMAN Cyclin-dependent kinase 9 (Gene Name=CDK9)

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