Structure of PDB 5obr Chain A Binding Site BS01

Receptor Information
>5obr Chain A (length=255) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RQWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVE
HQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKL
SKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADF
GWSVHGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANTYQ
ETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITA
NSSKP
Ligand information
Ligand ID9QT
InChIInChI=1S/C16H9ClFNO2/c17-10-5-9(6-11(18)7-10)15-8-13(16(20)21)12-3-1-2-4-14(12)19-15/h1-8H,(H,20,21)
InChIKeyNIKQCFUMVUWEJP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)c1cc(nc2ccccc12)c3cc(F)cc(Cl)c3
OpenEye OEToolkits 2.0.6c1ccc2c(c1)c(cc(n2)c3cc(cc(c3)Cl)F)C(=O)O
FormulaC16 H9 Cl F N O2
Name2-(3-chloranyl-5-fluoranyl-phenyl)quinoline-4-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain5obr Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5obr Computationally-guided optimization of small-molecule inhibitors of the Aurora A kinase-TPX2 protein-protein interaction.
Resolution2.62 Å
Binding residue
(original residue number in PDB)		K166 E175 L178 R179 Y199 H201 V206
Binding residue
(residue number reindexed from 1)		K41 E50 L53 R54 Y74 H76 V81
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.36,Ki=4.4uM
Enzymatic activity
Catalytic site (original residue number in PDB) D256 K258 E260 N261 D274 T292
Catalytic site (residue number reindexed from 1) D131 K133 E135 N136 D149 T157
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5obr, PDBe:5obr, PDBj:5obr
PDBsum5obr
PubMed28787041
UniProtO14965|AURKA_HUMAN Aurora kinase A (Gene Name=AURKA)

[Back to BioLiP]