Structure of PDB 5dn3 Chain A Binding Site BS02

Receptor Information
>5dn3 Chain A (length=265) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KRQWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGV
EHQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQK
LSKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIAD
FGWSVHAPSSRRTTLCGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLV
GKPPFEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPML
REVLEHPWITANSSK
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 chain5dn3 Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5dn3 Allosteric modulation of AURKA kinase activity by a small-molecule inhibitor of its protein-protein interaction with TPX2.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		K166 E175 L178 Y199 H201
Binding residue
(residue number reindexed from 1)		K42 E51 L54 Y75 H77
Annotation score1
Binding affinityMOAD: Kd=3.77uM
Enzymatic activity
Catalytic site (original residue number in PDB) D256 K258 E260 N261 D274 T292
Catalytic site (residue number reindexed from 1) D132 K134 E136 N137 D150 T168
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:5dn3, PDBe:5dn3, PDBj:5dn3
PDBsum5dn3
PubMed27339427
UniProtO14965|AURKA_HUMAN Aurora kinase A (Gene Name=AURKA)

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