Structure of PDB 5os5 Chain A Binding Site BS03

Receptor Information
>5os5 Chain A (length=268) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KRQWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGV
EHQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQK
LSKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIAD
FGWSVHAPSSRRTTLAGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLV
GKPPFEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPML
REVLEHPWITANSSKPSN
Ligand information
Ligand IDA8K
InChIInChI=1S/C12H10O2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8,13-14H
InChIKeyVWGKEVWFBOUAND-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Oc1ccc(Sc2ccc(O)cc2)cc1
OpenEye OEToolkits 2.0.6c1cc(ccc1O)Sc2ccc(cc2)O
FormulaC12 H10 O2 S
Name4-(4-hydroxyphenyl)sulfanylphenol
ChEMBLCHEMBL3183502
DrugBank
ZINCZINC000000136154
PDB chain5os5 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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PDB5os5 Characterization of Three Druggable Hot-Spots in the Aurora-A/TPX2 Interaction Using Biochemical, Biophysical, and Fragment-Based Approaches.
Resolution1.74 Å
Binding residue
(original residue number in PDB)		E175 L178 R179 V182 E183 Y199 V206
Binding residue
(residue number reindexed from 1)		E51 L54 R55 V58 E59 Y75 V82
Annotation score1
Binding affinityMOAD: Kd=410uM
PDBbind-CN: -logKd/Ki=3.39,Kd=410uM
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:0006468 protein phosphorylation

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Molecular Function
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Biological Process
External links
PDB RCSB:5os5, PDBe:5os5, PDBj:5os5
PDBsum5os5
PubMed29045126
UniProtO14965|AURKA_HUMAN Aurora kinase A (Gene Name=AURKA)

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