Structure of PDB 4bcf Chain A Binding Site BS01

Receptor Information
>4bcf Chain A (length=308) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DSVECPFCDEVSKYEKLAKIGQGTFGEVFKARHRKTGQKVALKKVLMENE
KEGFPITALREIKILQLLKHENVVNLIEICRTKASIYLVFDFCEHDLAGL
LSNVLVKFTLSEIKRVMQMLLNGLYYIHRNKILHRDMKAANVLITRDGVL
KLADFGLARAFSLPNRYTNRVVTLWYRPPELLLGERDYGPPIDLWGAGCI
MAEMWTRSPIMQGNTEQHQLALISQLCGSITPEVWPNVDNYELYEKLELV
KGQKRKVKDRLKAYVRDPYALDLIDKLLVLDPAQRIDSDDALNHDFFWSD
PMPSDLKG
Ligand information
Ligand IDT6Q
InChIInChI=1S/C23H26N8OS/c1-15-21(33-23(25-3)27-15)20-17(13-24)14-26-22(29-20)28-18-6-4-7-19(12-18)31-9-5-8-30(10-11-31)16(2)32/h4,6-7,12,14H,5,8-11H2,1-3H3,(H,25,27)(H,26,28,29)
InChIKeyDZHBFQMOLIUZMP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CNc1sc(c(C)n1)c2nc(Nc3cccc(c3)N4CCCN(CC4)C(C)=O)ncc2C#N
OpenEye OEToolkits 1.9.2Cc1c(sc(n1)NC)c2c(cnc(n2)Nc3cccc(c3)N4CCCN(CC4)C(=O)C)C#N
ACDLabs 12.01O=C(N4CCCN(c1cccc(c1)Nc2ncc(C#N)c(n2)c3sc(nc3C)NC)CC4)C
FormulaC23 H26 N8 O S
Name2-[[3-(4-ethanoyl-1,4-diazepan-1-yl)phenyl]amino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile
ChEMBLCHEMBL2348651
DrugBank
ZINCZINC000095603671
PDB chain4bcf 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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PDB4bcf Comparative Structural and Functional Studies of 4-(Thiazol- 5-Yl)-2-(Phenylamino)Pyrimidine-5-Carbonitrile Cdk9 Inhibitors Suggest the Basis for Isotype Selectivity.
Resolution3.011 Å
Binding residue
(original residue number in PDB)		F30 A46 V79 F103 C106 D109 A153 L156 D167
Binding residue
(residue number reindexed from 1)		F25 A41 V74 F90 C93 D96 A140 L143 D154
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.15,Ki=7nM
Enzymatic activity
Catalytic site (original residue number in PDB) D149 K151 A153 N154 D167 T191
Catalytic site (residue number reindexed from 1) D136 K138 A140 N141 D154 T173
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:4bcf, PDBe:4bcf, PDBj:4bcf
PDBsum4bcf
PubMed23252711
UniProtP50750|CDK9_HUMAN Cyclin-dependent kinase 9 (Gene Name=CDK9)

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