Structure of PDB 5iis Chain A Binding Site BS01

Receptor Information
>5iis Chain A (length=274) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EPLESQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGELP
NGTRVPMEVVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFD
FITERGALQEELARSFFWQVLEAVRHCHNCGVLHRDIKDENILIDLNRGE
LKLIDFGSGALLKDTVYTDFDGTRVYSPPEWIRYHRYHGRSAAVWSLGIL
LYDMVCGDIPFEHDEEIIRGQVFFRQRVSSECQHLIRWCLALRPSDRPTF
EEIQNHPWMQDVLLPQETAEIHLH
Ligand information
Ligand ID6CB
InChIInChI=1S/C23H19FN6O/c1-13-10-14(11-21(26)28-13)15-8-9-27-12-20(15)30-23(31)22-18(25)6-7-19(29-22)16-4-2-3-5-17(16)24/h2-12H,25H2,1H3,(H2,26,28)(H,30,31)
InChIKeyKZHXQFLEOUMPQC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1cc(cc(N)n1)c2ccncc2NC(=O)c3nc(ccc3N)c4ccccc4F
ACDLabs 12.01c4(cc(c3c(NC(=O)c1c(ccc(n1)c2ccccc2F)N)cncc3)cc(N)n4)C
OpenEye OEToolkits 2.0.4Cc1cc(cc(n1)N)c2ccncc2NC(=O)c3c(ccc(n3)c4ccccc4F)N
FormulaC23 H19 F N6 O
Name3-amino-N-(2'-amino-6'-methyl[4,4'-bipyridin]-3-yl)-6-(2-fluorophenyl)pyridine-2-carboxamide
ChEMBLCHEMBL3792742
DrugBank
ZINCZINC000146986722
PDB chain5iis Chain A Residue 402 [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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PDB5iis Design, synthesis and structure activity relationship of potent pan-PIM kinase inhibitors derived from the pyridyl carboxamide scaffold.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		L44 F49 V52 A65 K67 I104 L120 E121 V126 D128 E171 L174 I185 D186
Binding residue
(residue number reindexed from 1)		L13 F18 V21 A34 K36 I73 L89 E90 V95 D97 E140 L143 I154 D155
Annotation score1
Binding affinityMOAD: Ki<0.001uM
PDBbind-CN: -logKd/Ki=9.00,Ki<0.001uM
BindingDB: Ki=<1nM
Enzymatic activity
Catalytic site (original residue number in PDB) D167 K169 N172 D186 L193 T204
Catalytic site (residue number reindexed from 1) D136 K138 N141 D155 L162 T173
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:5iis, PDBe:5iis, PDBj:5iis
PDBsum5iis
PubMed26995528
UniProtP11309|PIM1_HUMAN Serine/threonine-protein kinase pim-1 (Gene Name=PIM1)

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