Structure of PDB 6vrv Chain A Binding Site BS01

Receptor Information
>6vrv Chain A (length=271) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGELPNGT
RVPMEVVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDFIT
ERGALQEELARSFFWQVLEAVRHCHNCGVLHRDIKDENILIDLNRGELKL
IDFGSGALLKDTVYTDFDGTRVYSPPEWIRYHRYHGRSAAVWSLGILLYD
MVCGDIPFEHDEEIIRGQVFFRQRVSSECQHLIRWCLALRPSDRPTFEEI
QNHPWMQDVLLPQETAEIHLH
Ligand information
Ligand IDWFY
InChIInChI=1S/C15H18ClFN4O/c1-8-6-21(9(2)15(17)3-4-19-7-15)14-12(8)10(16)5-11(20-14)13(18)22/h5-6,9,19H,3-4,7H2,1-2H3,(H2,18,22)/t9-,15-/m0/s1
InChIKeyHDYFVAJZXGMYBL-VFZGTOFNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cn(c2c1c(cc(n2)C(=O)N)Cl)C(C)C3(CCNC3)F
CACTVS 3.385C[CH](n1cc(C)c2c(Cl)cc(nc12)C(N)=O)[C]3(F)CCNC3
ACDLabs 12.01Clc1cc(C(=O)N)nc2c1c(C)cn2C(C)C3(CNCC3)F
OpenEye OEToolkits 2.0.7Cc1cn(c2c1c(cc(n2)C(=O)N)Cl)[C@@H](C)[C@@]3(CCNC3)F
CACTVS 3.385C[C@H](n1cc(C)c2c(Cl)cc(nc12)C(N)=O)[C@]3(F)CCNC3
FormulaC15 H18 Cl F N4 O
Name4-chloro-1-{(1S)-1-[(3S)-3-fluoropyrrolidin-3-yl]ethyl}-3-methyl-1H-pyrrolo[2,3-b]pyridine-6-carboxamide
ChEMBLCHEMBL4778578
DrugBank
ZINC
PDB chain6vrv Chain A Residue 401 [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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PDB6vrv Discovery of SARxxxx92, a pan-PIM kinase inhibitor, efficacious in a KG1 tumor model.
Resolution1.74 Å
Binding residue
(original residue number in PDB)		L44 G45 F49 K67 D128 E171 I185 D186
Binding residue
(residue number reindexed from 1)		L10 G11 F15 K33 D94 E137 I151 D152
Annotation score1
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

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Molecular Function
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Biological Process
External links
PDB RCSB:6vrv, PDBe:6vrv, PDBj:6vrv
PDBsum6vrv
PubMed33096160
UniProtP11309|PIM1_HUMAN Serine/threonine-protein kinase pim-1 (Gene Name=PIM1)

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