Structure of PDB 5toe Chain A Binding Site BS01

Receptor Information
>5toe Chain A (length=272) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LESQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGELPNT
RVPMEVVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDFIT
ERGALQEELARSFFWQVLEAVRHCHNCGVLHRDIKDENILIDLNRGELKL
IDFGSGALLKDTVYTDFDGTRVYSPPEWIRYHRYHGRSAAVWSLGILLYD
MVCGDIPFEHDEEIIRGQVFFRQRVSSECQHLIRWCLALRPSDRPTFEEI
QNHPWMQDVLLPQETAEIHLHS
Ligand information
Ligand ID7GK
InChIInChI=1S/C18H17N5/c19-12-14-5-6-21-18-16(14)11-17(22-18)13-1-3-15(4-2-13)23-9-7-20-8-10-23/h1-6,11,20H,7-10H2,(H,21,22)
InChIKeyNVTWXXPKCOGVMK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C1N(CCNC1)c2ccc(cc2)c4cc3c(nccc3C#N)n4
CACTVS 3.385N#Cc1ccnc2[nH]c(cc12)c3ccc(cc3)N4CCNCC4
OpenEye OEToolkits 2.0.6c1cc(ccc1c2cc3c(ccnc3[nH]2)C#N)N4CCNCC4
FormulaC18 H17 N5
Name2-[4-(piperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
ChEMBLCHEMBL4074103
DrugBank
ZINC
PDB chain5toe Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5toe Discovery of N-substituted 7-azaindoles as PIM1 kinase inhibitors - Part I.
Resolution2.301 Å
Binding residue
(original residue number in PDB)		A65 L120 R122 D131 L174
Binding residue
(residue number reindexed from 1)		A32 L86 R88 D97 L140
Annotation score1
Binding affinityMOAD: ic50=2.5uM
PDBbind-CN: -logKd/Ki=5.60,IC50=2.5uM
BindingDB: IC50=2500nM
Enzymatic activity
Catalytic site (original residue number in PDB) D167 K169 N172 D186 L193 T204
Catalytic site (residue number reindexed from 1) D133 K135 N138 D152 L159 T170
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation
GO:0043066 negative regulation of apoptotic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5toe, PDBe:5toe, PDBj:5toe
PDBsum5toe
PubMed28947155
UniProtP11309|PIM1_HUMAN Serine/threonine-protein kinase pim-1 (Gene Name=PIM1)

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