Structure of PDB 5os3 Chain A Binding Site BS03

Receptor Information
>5os3 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 IDA7N
InChIInChI=1S/C10H15NO/c1-3-12-10-6-4-9(5-7-10)8(2)11/h4-8H,3,11H2,1-2H3/t8-/m1/s1
InChIKeyLQISONQSSGPXMA-MRVPVSSYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCOc1ccc(cc1)[CH](C)N
OpenEye OEToolkits 2.0.6CCOc1ccc(cc1)C(C)N
CACTVS 3.385
OpenEye OEToolkits 2.0.6		CCOc1ccc(cc1)[C@@H](C)N
FormulaC10 H15 N O
Name(1~{R})-1-(4-ethoxyphenyl)ethanamine
ChEMBL
DrugBank
ZINCZINC000000295638
PDB chain5os3 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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PDB5os3 Characterization of Three Druggable Hot-Spots in the Aurora-A/TPX2 Interaction Using Biochemical, Biophysical, and Fragment-Based Approaches.
Resolution1.81 Å
Binding residue
(original residue number in PDB)		L178 R179 Y199
Binding residue
(residue number reindexed from 1)		L52 R53 Y73
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=2.43,Kd=3753uM
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:5os3, PDBe:5os3, PDBj:5os3
PDBsum5os3
PubMed29045126
UniProtO14965|AURKA_HUMAN Aurora kinase A (Gene Name=AURKA)

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