Structure of PDB 4k18 Chain A Binding Site BS01

Receptor Information
>4k18 Chain A (length=277) 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
EEIQNHPWMQDVLLPQETAEIHLHSLS
Ligand information
Ligand ID1OB
InChIInChI=1S/C21H14FN5O2/c22-15-5-7-16(8-6-15)26-21(29)18-12-24-27-19(28)10-17(25-20(18)27)9-13-1-3-14(11-23)4-2-13/h1-8,10,12,28H,9H2,(H,26,29)
InChIKeyGVDYBVYAFKPQRT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Fc1ccc(cc1)NC(=O)c2c3nc(cc(O)n3nc2)Cc4ccc(C#N)cc4
CACTVS 3.370Oc1cc(Cc2ccc(cc2)C#N)nc3n1ncc3C(=O)Nc4ccc(F)cc4
OpenEye OEToolkits 1.7.6c1cc(ccc1Cc2cc(n3c(n2)c(cn3)C(=O)Nc4ccc(cc4)F)O)C#N
FormulaC21 H14 F N5 O2
Name5-(4-cyanobenzyl)-N-(4-fluorophenyl)-7-hydroxypyrazolo[1,5-a]pyrimidine-3-carboxamide
ChEMBLCHEMBL2387467
DrugBank
ZINCZINC000095920756
PDB chain4k18 Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4k18 Discovery of novel pyrazolo[1,5-a]pyrimidines as potent pan-Pim inhibitors by structure- and property-based drug design.
Resolution2.051 Å
Binding residue
(original residue number in PDB)		G45 F49 V52 A65 K67 R122 L174 I185 D186
Binding residue
(residue number reindexed from 1)		G14 F18 V21 A34 K36 R91 L143 I154 D155
Annotation score1
Binding affinityMOAD: Ki=1.1nM
PDBbind-CN: -logKd/Ki=8.96,Ki=1.1nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4k18, PDBe:4k18, PDBj:4k18
PDBsum4k18
PubMed23623490
UniProtP11309|PIM1_HUMAN Serine/threonine-protein kinase pim-1 (Gene Name=PIM1)

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