Structure of PDB 4bch Chain A Binding Site BS01

Receptor Information
>4bch 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]
SVECPFCDEVSKYEKLAKIGQGTFGEVFKARHRKTGQKVALKKVLMENEK
EGFPITALREIKILQLLKHENVVNLIEICRTKAGSIYLVFDFCEHDLAGL
LSNVLVKFTLSEIKRVMQMLLNGLYYIHRNKILHRDMKAANVLITRDGVL
KLADFGLARAFSLPNRYTNRVVTLWYRPPELLLGERDYGPPIDLWGAGCI
MAEMWTRSPIMQGNTEQHQLALISQLCGSITPEVWPNVDNYELYEKLELV
KGQKRKVKDRLKAYVRDPYALDLIDKLLVLDPAQRIDSDDALNHDFFWSD
PMPSDLKGM
Ligand information
Ligand IDT7Z
InChIInChI=1S/C21H23N7O3S2/c1-13-4-5-16(10-17(13)33(29,30)28-6-8-31-9-7-28)26-20-24-12-15(11-22)18(27-20)19-14(2)25-21(23-3)32-19/h4-5,10,12H,6-9H2,1-3H3,(H,23,25)(H,24,26,27)
InChIKeySSEDQERECATUBR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=S(=O)(N1CCOCC1)c2c(ccc(c2)Nc3ncc(C#N)c(n3)C=4S/C(=N/C)NC=4C)C
CACTVS 3.385CN=C1NC(=C(S1)c2nc(Nc3ccc(C)c(c3)[S](=O)(=O)N4CCOCC4)ncc2C#N)C
OpenEye OEToolkits 1.9.2Cc1ccc(cc1S(=O)(=O)N2CCOCC2)Nc3ncc(c(n3)C4=C(NC(=NC)S4)C)C#N
FormulaC21 H23 N7 O3 S2
Name4-(4-methyl-2-methylimino-3H-1,3-thiazol-5-yl)-2-[(4-methyl-3-morpholin-4-ylsulfonyl-phenyl)amino]pyrimidine-5-carbonitrile
ChEMBLCHEMBL2312189
DrugBank
ZINCZINC000043207877
PDB chain4bch Chain A Residue 1328 [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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PDB4bch Comparative Structural and Functional Studies of 4-(Thiazol- 5-Yl)-2-(Phenylamino)Pyrimidine-5-Carbonitrile Cdk9 Inhibitors Suggest the Basis for Isotype Selectivity.
Resolution2.958 Å
Binding residue
(original residue number in PDB)		A46 V79 F103 C106 D109 L156 D167
Binding residue
(residue number reindexed from 1)		A40 V73 F90 C93 D96 L143 D154
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.66,Ki=22nM
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:4bch, PDBe:4bch, PDBj:4bch
PDBsum4bch
PubMed23252711
UniProtP50750|CDK9_HUMAN Cyclin-dependent kinase 9 (Gene Name=CDK9)

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