Structure of PDB 5ory Chain A Binding Site BS03

Receptor Information
>5ory 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 IDAY4
InChIInChI=1S/C9H6F2N2O/c10-5-3-6(8-1-2-12-13-8)9(14)7(11)4-5/h1-4,14H,(H,12,13)
InChIKeyJUXBDWQXPZSIML-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1c[nH]nc1c2cc(cc(c2O)F)F
CACTVS 3.385Oc1c(F)cc(F)cc1c2cc[nH]n2
ACDLabs 12.01n2ccc(c1cc(F)cc(c1O)F)n2
FormulaC9 H6 F2 N2 O
Name2,4-bis(fluoranyl)-6-(1~{H}-pyrazol-3-yl)phenol
ChEMBL
DrugBank
ZINCZINC000000140092
PDB chain5ory Chain A Residue 406 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ory Characterization of Three Druggable Hot-Spots in the Aurora-A/TPX2 Interaction Using Biochemical, Biophysical, and Fragment-Based Approaches.
Resolution1.99 Å
Binding residue
(original residue number in PDB)		E175 R179 Y199 H201
Binding residue
(residue number reindexed from 1)		E49 R53 Y73 H75
Annotation score1
Binding affinityMOAD: Kd=357uM
PDBbind-CN: -logKd/Ki=3.45,Kd=357uM
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:5ory, PDBe:5ory, PDBj:5ory
PDBsum5ory
PubMed29045126
UniProtO14965|AURKA_HUMAN Aurora kinase A (Gene Name=AURKA)

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