Structure of PDB 6gzh Chain A Binding Site BS01

Receptor Information
>6gzh 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]
VECPFCDEVSKYEKLAKIGQGTFGEVFKARHRKTGQKVALKKVLMENEKE
GFPITALREIKILQLLKHENVVNLIEICRTKASGSIYLVFDFCEHDLAGL
LSNVLVKFTLSEIKRVMQMLLNGLYYIHRNKILHRDMKAANVLITRDGVL
KLADFGLARAFSLAQPNRYTNRVVTLWYRPPELLLGERDYGPPIDLWGAG
CIMAEMWTRSPIMQGNTEQHQLALISQLCGSITPEVWPNVDNYELYEKLE
LVKGQKRKVKDRLKAYVRDPYALDLIDKLLVLDPAQRIDSDDALNHDFFW
SDPMPSDLKG
Ligand information
Ligand IDLCI
InChIInChI=1S/C18H25FN6/c1-25-16(8-11-2-3-11)14(9-22-25)17-15(19)10-21-18(24-17)23-13-6-4-12(20)5-7-13/h9-13H,2-8,20H2,1H3,(H,21,23,24)/p+1/t12-,13-
InChIKeyYSPIHUWHLMNFOV-JOCQHMNTSA-O
SMILES
SoftwareSMILES
CACTVS 3.385Cn1ncc(c1CC2CC2)c3nc(N[C@H]4CC[C@H]([NH3+])CC4)ncc3F
CACTVS 3.385Cn1ncc(c1CC2CC2)c3nc(N[CH]4CC[CH]([NH3+])CC4)ncc3F
OpenEye OEToolkits 2.0.6Cn1c(c(cn1)c2c(cnc(n2)NC3CCC(CC3)[NH3+])F)CC4CC4
FormulaC18 H26 F N6
Name[4-[[4-[5-(cyclopropylmethyl)-1-methyl-pyrazol-4-yl]-5-fluoranyl-pyrimidin-2-yl]amino]cyclohexyl]azanium
ChEMBL
DrugBank
ZINC
PDB chain6gzh Chain A Residue 2001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6gzh Small Molecules Co-targeting CKI alpha and the Transcriptional Kinases CDK7/9 Control AML in Preclinical Models.
Resolution3.17 Å
Binding residue
(original residue number in PDB)		I25 G26 F30 A46 F103 F105 C106 D109 L156
Binding residue
(residue number reindexed from 1)		I18 G19 F23 A39 F90 F92 C93 D96 L143
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.27,Kd=5.4nM
Enzymatic activity
Catalytic site (original residue number in PDB) D149 K151 N154 D167 T191
Catalytic site (residue number reindexed from 1) D136 K138 N141 D154 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

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6gzh, PDBe:6gzh, PDBj:6gzh
PDBsum6gzh
PubMed30146162
UniProtP50750|CDK9_HUMAN Cyclin-dependent kinase 9 (Gene Name=CDK9)

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