Structure of PDB 5orr Chain A Binding Site BS03

Receptor Information
>5orr 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 IDA5Q
InChIInChI=1S/C9H6F3N3S/c10-9(11,12)6-3-1-5(2-4-6)7-8(13)16-15-14-7/h1-4H,13H2
InChIKeyURPRRYYGDXSCNR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(ccc1c2c(snn2)N)C(F)(F)F
CACTVS 3.385Nc1snnc1c2ccc(cc2)C(F)(F)F
FormulaC9 H6 F3 N3 S
Name4-[4-(trifluoromethyl)phenyl]-1,2,3-thiadiazol-5-amine
ChEMBLCHEMBL4570088
DrugBank
ZINCZINC000000161940
PDB chain5orr 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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PDB5orr Characterization of Three Druggable Hot-Spots in the Aurora-A/TPX2 Interaction Using Biochemical, Biophysical, and Fragment-Based Approaches.
Resolution2.09 Å
Binding residue
(original residue number in PDB)		K166 E175 L178 R179 Y199
Binding residue
(residue number reindexed from 1)		K40 E49 L52 R53 Y73
Annotation score1
Binding affinityMOAD: Kd=170uM
PDBbind-CN: -logKd/Ki=3.77,Kd=170uM
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:5orr, PDBe:5orr, PDBj:5orr
PDBsum5orr
PubMed29045126
UniProtO14965|AURKA_HUMAN Aurora kinase A (Gene Name=AURKA)

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