Structure of PDB 5obj Chain A Binding Site BS02

Receptor Information
>5obj Chain A (length=260) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVEH
QLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLS
KFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADFG
WSVHAPSSRCGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFE
ANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEH
PWITANSSKP
Ligand information
Ligand ID9QK
InChIInChI=1S/C16H10FNO2/c17-11-5-3-4-10(8-11)15-9-13(16(19)20)12-6-1-2-7-14(12)18-15/h1-9H,(H,19,20)
InChIKeyPCKQJQMHOYYDMQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc2c(c1)c(cc(n2)c3cccc(c3)F)C(=O)O
CACTVS 3.385OC(=O)c1cc(nc2ccccc12)c3cccc(F)c3
FormulaC16 H10 F N O2
Name2-(3-fluorophenyl)quinoline-4-carboxylic acid
ChEMBL
DrugBank
ZINCZINC000019803135
PDB chain5obj Chain A Residue 405 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5obj Computationally-guided optimization of small-molecule inhibitors of the Aurora A kinase-TPX2 protein-protein interaction.
Resolution2.901 Å
Binding residue
(original residue number in PDB)		K166 L169 E175 L178 R179 Y199 V206
Binding residue
(residue number reindexed from 1)		K40 L43 E49 L52 R53 Y73 V80
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.78,Ki=16.5uM
Enzymatic activity
Catalytic site (original residue number in PDB) D256 K258 E260 N261 D274 T292
Catalytic site (residue number reindexed from 1) D130 K132 E134 N135 D148 T162
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:5obj, PDBe:5obj, PDBj:5obj
PDBsum5obj
PubMed28787041
UniProtO14965|AURKA_HUMAN Aurora kinase A (Gene Name=AURKA)

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