Structure of PDB 4bci Chain A Binding Site BS01

Receptor Information
>4bci Chain A (length=309) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YDSVECPFCDEVSKYEKLAKIGQGTFGEVFKARHRKTGQKVALKKVLMEN
EKEGFPITALREIKILQLLKHENVVNLIEICRTGSIYLVFDFCEHDLAGL
LSNVLVKFTLSEIKRVMQMLLNGLYYIHRNKILHRDMKAANVLITRDGVL
KLADFGLARAFSLAPNRYTNRVVTLWYRPPELLLGERDYGPPIDLWGAGC
IMAEMWTRSPIMQGNTEQHQLALISQLCGSITPEVWPNVDNYELYEKLEL
VKGQKRKVKDRLKAYVRDPYALDLIDKLLVLDPAQRIDSDDALNHDFFWS
DPMPSDLKG
Ligand information
Ligand IDT3E
InChIInChI=1S/C16H15N7O2S2/c1-9-14(26-16(19-2)21-9)13-10(7-17)8-20-15(23-13)22-11-4-3-5-12(6-11)27(18,24)25/h3-6,8H,1-2H3,(H,19,21)(H2,18,24,25)(H,20,22,23)
InChIKeySGOFFNQMBSXTRU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CNc1sc(c(C)n1)c2nc(Nc3cccc(c3)[S](N)(=O)=O)ncc2C#N
OpenEye OEToolkits 1.9.2Cc1c(sc(n1)NC)c2c(cnc(n2)Nc3cccc(c3)S(=O)(=O)N)C#N
ACDLabs 12.01O=S(=O)(N)c1cccc(c1)Nc2ncc(C#N)c(n2)c3sc(nc3C)NC
FormulaC16 H15 N7 O2 S2
Name3-[[5-cyano-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]benzenesulfonamide
ChEMBLCHEMBL2312183
DrugBank
ZINCZINC000095597472
PDB chain4bci Chain A Residue 1327 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4bci Comparative Structural and Functional Studies of 4-(Thiazol- 5-Yl)-2-(Phenylamino)Pyrimidine-5-Carbonitrile Cdk9 Inhibitors Suggest the Basis for Isotype Selectivity.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		I25 F30 V79 F103 C106 E107 L156
Binding residue
(residue number reindexed from 1)		I21 F26 V75 F90 C93 E94 L143
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.22,Ki=6nM
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 T174
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
View graph for
Biological Process
External links
PDB RCSB:4bci, PDBe:4bci, PDBj:4bci
PDBsum4bci
PubMed23252711
UniProtP50750|CDK9_HUMAN Cyclin-dependent kinase 9 (Gene Name=CDK9)

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