Structure of PDB 4wt6 Chain A Binding Site BS01

Receptor Information
>4wt6 Chain A (length=273) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PLESQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGELPN
GTRVPMEVVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDF
ITERGALQEELARSFFWQVLEAVRHCHNCGVLHRDIKDENILIDLNRGEL
KLIDFGSGALLKDTVYTDFDGTRVYSPPEWIRYHRYHGRSAAVWSLGILL
YDMVCGDIPFEHDEEIIRGQVFFRQRVSSECQHLIRWCLALRPSDRPTFE
EIQNHPWMQDVLLPQETAEIHLH
Ligand information
Ligand ID3U6
InChIInChI=1S/C20H20N6S/c21-20-26-25-19(27-20)12-8-9-16-14(10-12)15(11-22-16)17-6-3-7-18(24-17)23-13-4-1-2-5-13/h3,6-11,13,22H,1-2,4-5H2,(H2,21,26)(H,23,24)
InChIKeyLYSVYDGAEVIKAF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1sc(nn1)c2ccc3[nH]cc(c4cccc(NC5CCCC5)n4)c3c2
ACDLabs 12.01n1nc(sc1c2cc3c(cc2)ncc3c5nc(NC4CCCC4)ccc5)N
OpenEye OEToolkits 1.9.2c1cc(nc(c1)NC2CCCC2)c3c[nH]c4c3cc(cc4)c5nnc(s5)N
FormulaC20 H20 N6 S
Name6-[5-(5-amino-1,3,4-thiadiazol-2-yl)-1H-indol-3-yl]-N-cyclopentylpyridin-2-amine
ChEMBLCHEMBL3394069
DrugBank
ZINCZINC000204769688
PDB chain4wt6 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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PDB4wt6 Discovery of 5-(1H-indol-5-yl)-1,3,4-thiadiazol-2-amines as potent PIM inhibitors.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		G45 F49 A65 E121 V126 L174 I185 D186
Binding residue
(residue number reindexed from 1)		G13 F17 A33 E89 V94 L142 I153 D154
Annotation score1
Binding affinityMOAD: ic50=0.012uM
PDBbind-CN: -logKd/Ki=7.92,IC50=0.012uM
BindingDB: IC50=111nM
Enzymatic activity
Catalytic site (original residue number in PDB) D167 K169 N172 D186 L193 T204
Catalytic site (residue number reindexed from 1) D135 K137 N140 D154 L161 T172
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:4wt6, PDBe:4wt6, PDBj:4wt6
PDBsum4wt6
PubMed25616902
UniProtP11309|PIM1_HUMAN Serine/threonine-protein kinase pim-1 (Gene Name=PIM1)

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