Structure of PDB 5oro Chain A Binding Site BS03

Receptor Information

>5oro Chain A (length=265) Species: 9606 (Homo sapiens)

QWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVEH
QLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLS
KFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADFG
WSVHAPSSRRTTLAGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGK
PPFEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLRE
VLEHPWITANSSKPS

Ligand information

• Ligand ID: A5H
• InChI: InChI=1S/C11H9ClN2S/c12-9-3-1-8(2-4-9)10-7-15-11-13-5-6-14(10)11/h1-4,7H,5-6H2
• InChIKey: DFKOPKKSCIVOAK-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: Clc1ccc(cc1)C2=CSC3=NCCN23
  OpenEye OEToolkits 2.0.6: c1cc(ccc1C2=CSC3=NCCN23)Cl
• Formula: C11 H9 Cl N2 S
• Name: 3-(4-chlorophenyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole
• ZINC: ZINC000000040277
• PDB chain: 5oro Chain A Residue 404

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5oro Characterization of Three Druggable Hot-Spots in the Aurora-A/TPX2 Interaction Using Biochemical, Biophysical, and Fragment-Based Approaches.
• Resolution: 2.12 Å
• Binding residue (original residue number in PDB): W128 F133 F157 Y197
• Binding residue (residue number reindexed from 1): W2 F7 F31 Y71
• Annotation score: 1

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

External links

• PDB: RCSB:5oro, PDBe:5oro, PDBj:5oro
• PDBsum: 5oro
• PubMed: 29045126
• UniProt: O14965|AURKA_HUMAN Aurora kinase A (Gene Name=AURKA)