Structure of PDB 5dpv Chain A Binding Site BS01

Receptor Information
>5dpv Chain A (length=257) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVEH
QLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLS
KFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADFG
WSVHAPSCGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEAN
TYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPW
ITANSSK
Ligand information
Ligand ID5DN
InChIInChI=1S/C16H9BrFNO2/c17-10-4-1-3-9(7-10)14-8-12(16(20)21)11-5-2-6-13(18)15(11)19-14/h1-8H,(H,20,21)
InChIKeyAONAJNHHHRKZDU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01OC(c1c3c(nc(c1)c2cc(ccc2)Br)c(F)ccc3)=O
CACTVS 3.385OC(=O)c1cc(nc2c(F)cccc12)c3cccc(Br)c3
OpenEye OEToolkits 1.9.2c1cc(cc(c1)Br)c2cc(c3cccc(c3n2)F)C(=O)O
FormulaC16 H9 Br F N O2
Name2-(3-bromophenyl)-8-fluoroquinoline-4-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain5dpv 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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PDB5dpv Allosteric modulation of AURKA kinase activity by a small-molecule inhibitor of its protein-protein interaction with TPX2.
Resolution2.285 Å
Binding residue
(original residue number in PDB)		K166 E175 L178 R179 Y199 H201 V206
Binding residue
(residue number reindexed from 1)		K40 E49 L52 R53 Y73 H75 V80
Annotation score1
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 T160
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:0006468 protein phosphorylation

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Molecular Function
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Biological Process
External links
PDB RCSB:5dpv, PDBe:5dpv, PDBj:5dpv
PDBsum5dpv
PubMed27339427
UniProtO14965|AURKA_HUMAN Aurora kinase A (Gene Name=AURKA)

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