Structure of PDB 4k0y Chain A Binding Site BS01

Receptor Information
>4k0y 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]
PLESQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGELPN
GTRVPMEVVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDF
ITERGALQEELARSFFWQVLEAVRHCHNCGVLHRDIKDENILIDLNRGEL
KLIDFGSGALLKDTVYTDFDGTRVYSPPEWIRYHRYHGRSAAVWSLGILL
YDMVCGDIPFEHDEEIIRGQVFFRQRVSSECQHLIRWCLALRPSDRPTFE
EIQNHPWMQDVLLPQETAEIHLHS
Ligand information
Ligand ID1OA
InChIInChI=1S/C18H18FN5O2/c19-12-1-3-13(4-2-12)22-18(26)14-10-21-24-16(25)9-15(23-17(14)24)11-5-7-20-8-6-11/h1-4,9-11,20,25H,5-8H2,(H,22,26)
InChIKeySBDJADVTLNKDBC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Oc1cc(nc2n1ncc2C(=O)Nc3ccc(F)cc3)C4CCNCC4
ACDLabs 12.01Fc1ccc(cc1)NC(=O)c2c3nc(cc(O)n3nc2)C4CCNCC4
OpenEye OEToolkits 1.7.6c1cc(ccc1NC(=O)c2cnn3c2nc(cc3O)C4CCNCC4)F
FormulaC18 H18 F N5 O2
NameN-(4-fluorophenyl)-7-hydroxy-5-(piperidin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
ChEMBLCHEMBL2387466
DrugBank
ZINCZINC000020855409
PDB chain4k0y 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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PDB4k0y Discovery of novel pyrazolo[1,5-a]pyrimidines as potent pan-Pim inhibitors by structure- and property-based drug design.
Resolution1.954 Å
Binding residue
(original residue number in PDB)		F49 A65 K67 L120 N172 I185 D186
Binding residue
(residue number reindexed from 1)		F17 A33 K35 L88 N140 I153 D154
Annotation score1
Binding affinityMOAD: Ki=15nM
PDBbind-CN: -logKd/Ki=7.82,Ki=15nM
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:4k0y, PDBe:4k0y, PDBj:4k0y
PDBsum4k0y
PubMed23623490
UniProtP11309|PIM1_HUMAN Serine/threonine-protein kinase pim-1 (Gene Name=PIM1)

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