Structure of PDB 6gzm Chain B Binding Site BS01

Receptor Information
>6gzm Chain B (length=295) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MELRVGNRYRLGNKIGSGSFGDIYLGTDIAAGEEVAIKLECVKTKHPQLH
IESKIYKMMQGGVGIPTIRWCGAEGDYNVMVMELLGPSLEDLFNFCSRKF
SLKTVLLLADQMISRIEYIHSKNFIHRDVKPDNFLMGLGKKGNLVYIIDF
GLAKKYRDARTHQHIPYRENKNLTGTARYASINTHLGIEQSRRDDLESLG
YVLMYFNLGSLPWQGLKAATKRQKYERISEKKMSTPIEVLCKGYPSEFAT
YLNFCRSLRFDDKPDYSYLRQLFRNLFHRQGFSYDYVFDWNMLKF
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 chain6gzm Chain A Residue 1004 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6gzm Small Molecules Co-targeting CKI alpha and the Transcriptional Kinases CDK7/9 Control AML in Preclinical Models.
Resolution1.59 Å
Binding residue
(original residue number in PDB)		E2 R10
Binding residue
(residue number reindexed from 1)		E2 R10
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.26,Kd=5.5nM
Enzymatic activity
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
2.7.11.26: [tau protein] 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:6gzm, PDBe:6gzm, PDBj:6gzm
PDBsum6gzm
PubMed30146162
UniProtP48730|KC1D_HUMAN Casein kinase I isoform delta (Gene Name=CSNK1D)

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