Structure of PDB 5ipj Chain A Binding Site BS01

Receptor Information
>5ipj 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 ID6CD
InChIInChI=1S/C20H23N5O2/c1-10-15-13(17(26)21-10)9-14(22-15)11-7-6-8-12-16(11)23-19(24-20(2,3)4)25(5)18(12)27/h6-10,22H,1-5H3,(H,21,26)(H,23,24)/t10-/m1/s1
InChIKeyHLPARXMUJBJYFM-SNVBAGLBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4CC1c2c(cc([nH]2)c3cccc4c3N=C(N(C4=O)C)NC(C)(C)C)C(=O)N1
CACTVS 3.385C[C@H]1NC(=O)c2cc([nH]c12)c3cccc4C(=O)N(C)C(=Nc34)NC(C)(C)C
ACDLabs 12.01CC1c4c(C(N1)=O)cc(c2cccc3C(=O)N(C)C(=Nc23)NC(C)(C)C)n4
OpenEye OEToolkits 2.0.4C[C@@H]1c2c(cc([nH]2)c3cccc4c3N=C(N(C4=O)C)NC(C)(C)C)C(=O)N1
CACTVS 3.385C[CH]1NC(=O)c2cc([nH]c12)c3cccc4C(=O)N(C)C(=Nc34)NC(C)(C)C
FormulaC20 H23 N5 O2
Name2-(tert-butylamino)-3-methyl-8-[(6R)-6-methyl-4-oxo-1,4,5,6-tetrahydropyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4(3H)-one
ChEMBLCHEMBL3979678
DrugBank
ZINCZINC000222218987
PDB chain5ipj 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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PDB5ipj Discovery and Optimization of Quinazolinone-pyrrolopyrrolones as Potent and Orally Bioavailable Pan-Pim Kinase Inhibitors.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		F49 A65 K67 L174 I185 D186
Binding residue
(residue number reindexed from 1)		F17 A33 K35 L142 I153 D154
Annotation score1
Binding affinityMOAD: Kd=1.3nM
PDBbind-CN: -logKd/Ki=8.89,Kd=1.3nM
BindingDB: IC50=0.300000nM,Kd=1.3nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:5ipj, PDBe:5ipj, PDBj:5ipj
PDBsum5ipj
PubMed27285051
UniProtP11309|PIM1_HUMAN Serine/threonine-protein kinase pim-1 (Gene Name=PIM1)

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