Structure of PDB 5orv Chain A Binding Site BS03

Receptor Information
>5orv 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 IDA65
InChIInChI=1S/C6H9NOS3/c1-9-5-4(3-8)6(10-2)11-7-5/h8H,3H2,1-2H3
InChIKeySIFVTEYXNRZCMI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CSc1c(c(sn1)SC)CO
CACTVS 3.385CSc1snc(SC)c1CO
FormulaC6 H9 N O S3
Name[3,5-bis(methylsulfanyl)-1,2-thiazol-4-yl]methanol
ChEMBLCHEMBL1891657
DrugBank
ZINCZINC000000105809
PDB chain5orv Chain A Residue 406 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5orv 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)		K166 R179 Y199
Binding residue
(residue number reindexed from 1)		K40 R53 Y73
Annotation score1
Binding affinityMOAD: Kd=1297uM
PDBbind-CN: -logKd/Ki=2.89,Kd=1297uM
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:5orv, PDBe:5orv, PDBj:5orv
PDBsum5orv
PubMed29045126
UniProtO14965|AURKA_HUMAN Aurora kinase A (Gene Name=AURKA)

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