Structure of PDB 5orx Chain A Binding Site BS03

Receptor Information
>5orx 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 IDA6H
InChIInChI=1S/C11H8Cl2N2O/c12-8-2-1-3-9(13)11(8)16-10-5-4-7(14)6-15-10/h1-6H,14H2
InChIKeyYNVFZWPRJYWBOP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(c(c(c1)Cl)Oc2ccc(cn2)N)Cl
CACTVS 3.385Nc1ccc(Oc2c(Cl)cccc2Cl)nc1
FormulaC11 H8 Cl2 N2 O
Name6-[2,6-bis(chloranyl)phenoxy]pyridin-3-amine
ChEMBLCHEMBL1496674
DrugBank
ZINCZINC000000166489
PDB chain5orx 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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PDB5orx Characterization of Three Druggable Hot-Spots in the Aurora-A/TPX2 Interaction Using Biochemical, Biophysical, and Fragment-Based Approaches.
Resolution1.88 Å
Binding residue
(original residue number in PDB)		E175 L178 Y199 H201
Binding residue
(residue number reindexed from 1)		E49 L52 Y73 H75
Annotation score1
Binding affinityMOAD: ic50=308uM
PDBbind-CN: -logKd/Ki=3.51,IC50=308uM
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:5orx, PDBe:5orx, PDBj:5orx
PDBsum5orx
PubMed29045126
UniProtO14965|AURKA_HUMAN Aurora kinase A (Gene Name=AURKA)

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