Structure of PDB 6mt0 Chain A Binding Site BS01

Receptor Information
>6mt0 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 IDJYG
InChIInChI=1S/C23H25N5O2/c1-12-17-15(19(29)24-12)11-16(25-17)13-5-4-6-14-18(13)26-21(27-22(2)7-8-22)28(20(14)30)23(3)9-10-23/h4-6,11-12,25H,7-10H2,1-3H3,(H,24,29)(H,26,27)/t12-/m1/s1
InChIKeyWPKXXVMGORDACP-GFCCVEGCSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C@H]1NC(=O)c2cc([nH]c12)c3cccc4C(=O)N(C(=Nc34)NC5(C)CC5)C6(C)CC6
ACDLabs 12.01CC1NC(c2c1nc(c2)c3c5c(ccc3)C(N(C(NC4(CC4)C)=N5)C6(CC6)C)=O)=O
OpenEye OEToolkits 2.0.6C[C@@H]1c2c(cc([nH]2)c3cccc4c3N=C(N(C4=O)C5(CC5)C)NC6(CC6)C)C(=O)N1
CACTVS 3.385C[CH]1NC(=O)c2cc([nH]c12)c3cccc4C(=O)N(C(=Nc34)NC5(C)CC5)C6(C)CC6
OpenEye OEToolkits 2.0.6CC1c2c(cc([nH]2)c3cccc4c3N=C(N(C4=O)C5(CC5)C)NC6(CC6)C)C(=O)N1
FormulaC23 H25 N5 O2
Name3-(1-methylcyclopropyl)-2-[(1-methylcyclopropyl)amino]-8-[(6R)-6-methyl-4-oxo-1,4,5,6-tetrahydropyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4(3H)-one
ChEMBLCHEMBL4568404
DrugBank
ZINC
PDB chain6mt0 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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PDB6mt0 Discovery of ( R)-8-(6-Methyl-4-oxo-1,4,5,6-tetrahydropyrrolo[3,4- b]pyrrol-2-yl)-3-(1-methylcyclopropyl)-2-((1-methylcyclopropyl)amino)quinazolin-4(3 H)-one, a Potent and Selective Pim-1/2 Kinase Inhibitor for Hematological Malignancies.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		L44 F49 A65 K67 V126 L174 I185 D186
Binding residue
(residue number reindexed from 1)		L12 F17 A33 K35 V94 L142 I153 D154
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=10.30,IC50=0.05nM
BindingDB: IC50=0.050000nM
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:6mt0, PDBe:6mt0, PDBj:6mt0
PDBsum6mt0
PubMed30624936
UniProtP11309|PIM1_HUMAN Serine/threonine-protein kinase pim-1 (Gene Name=PIM1)

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