Structure of PDB 5ose Chain A Binding Site BS03

Receptor Information
>5ose 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 IDA98
InChIInChI=1S/C6H9N3O2S2/c1-3-12-6-9-8-4(13-6)7-5(10)11-2/h3H2,1-2H3,(H,7,8,10)
InChIKeySSCYIPXZAWJONZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCSc1sc(NC(=O)OC)nn1
OpenEye OEToolkits 2.0.6CCSc1nnc(s1)NC(=O)OC
FormulaC6 H9 N3 O2 S2
Namemethyl ~{N}-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)carbamate
ChEMBL
DrugBank
ZINCZINC000000995905
PDB chain5ose 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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PDB5ose Characterization of Three Druggable Hot-Spots in the Aurora-A/TPX2 Interaction Using Biochemical, Biophysical, and Fragment-Based Approaches.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		W128 E152 Y197
Binding residue
(residue number reindexed from 1)		W2 E26 Y71
Annotation score1
Binding affinityMOAD: Kd=681uM
PDBbind-CN: -logKd/Ki=3.17,Kd=681uM
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:5ose, PDBe:5ose, PDBj:5ose
PDBsum5ose
PubMed29045126
UniProtO14965|AURKA_HUMAN Aurora kinase A (Gene Name=AURKA)

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