Structure of PDB 5orp Chain A Binding Site BS03

Receptor Information
>5orp 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]
QWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVEH
QLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLS
KFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADFG
WSVHAPSSRRTTLAGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGK
PPFEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLRE
VLEHPWITANSSKPS
Ligand information
Ligand IDA5K
InChIInChI=1S/C11H13ClF3N3/c12-9-6-8(11(13,14)15)7-17-10(9)18-4-1-2-16-3-5-18/h6-7,16H,1-5H2
InChIKeyPKKLERQDFWUWNM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1c(cnc(c1Cl)N2CCCNCC2)C(F)(F)F
CACTVS 3.385FC(F)(F)c1cnc(N2CCCNCC2)c(Cl)c1
FormulaC11 H13 Cl F3 N3
Name1-[3-chloranyl-5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepane
ChEMBL
DrugBank
ZINCZINC000006083835
PDB chain5orp Chain A Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5orp Characterization of Three Druggable Hot-Spots in the Aurora-A/TPX2 Interaction Using Biochemical, Biophysical, and Fragment-Based Approaches.
Resolution2.19 Å
Binding residue
(original residue number in PDB)		W128 E152 F157
Binding residue
(residue number reindexed from 1)		W2 E26 F31
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 T166
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:5orp, PDBe:5orp, PDBj:5orp
PDBsum5orp
PubMed29045126
UniProtO14965|AURKA_HUMAN Aurora kinase A (Gene Name=AURKA)

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