Structure of PDB 8jmx Chain A Binding Site BS01

Receptor Information
>8jmx Chain A (length=250) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVEH
QLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLS
KFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADFG
CGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANTYQETYK
RISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITANSSK
Ligand information
Ligand IDE47
InChIInChI=1S/C17H16N4O3/c22-9-12-7-11(1-2-14(12)23)13-8-18-16-15(13)17(20-10-19-16)21-3-5-24-6-4-21/h1-2,7-10,23H,3-6H2,(H,18,19,20)
InChIKeyOPQSSAIBYNXUAR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(cc1c2c[nH]c3c2c(ncn3)N4CCOCC4)C=O)O
CACTVS 3.385Oc1ccc(cc1C=O)c2c[nH]c3ncnc(N4CCOCC4)c23
FormulaC17 H16 N4 O3
Name5-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-oxidanyl-benzaldehyde
ChEMBL
DrugBank
ZINC
PDB chain8jmx 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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PDB8jmx Multitarget inhibitors/probes that target LRRK2 and AURORA A kinases noncovalently and covalently.
Resolution2.9502 Å
Binding residue
(original residue number in PDB)		L139 G140 K162 L210 E211 A213 L263
Binding residue
(residue number reindexed from 1)		L13 G14 K36 L84 E85 A87 L137
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0000212 meiotic spindle organization
GO:0000226 microtubule cytoskeleton organization
GO:0000278 mitotic cell cycle
GO:0006468 protein phosphorylation
GO:0007052 mitotic spindle organization
GO:0007098 centrosome cycle
GO:0007100 mitotic centrosome separation
GO:0051321 meiotic cell cycle

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8jmx, PDBe:8jmx, PDBj:8jmx
PDBsum8jmx
PubMed37594149
UniProtO14965|AURKA_HUMAN Aurora kinase A (Gene Name=AURKA)

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