Structure of PDB 5orw Chain A Binding Site BS03

Receptor Information

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

QWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVEH
QLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLS
KFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADFG
WSVHAPSSRRTTLAGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGK
PPFEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLRE
VLEHPWITANSSKPS

Ligand information

• Ligand ID: A6E
• InChI: InChI=1S/C13H16FNO2S/c14-11-1-3-12(4-2-11)17-8-5-13(16)15-6-9-18-10-7-15/h1-4H,5-10H2
• InChIKey: WKRDDFLIYSQAFI-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: Fc1ccc(OCCC(=O)N2CCSCC2)cc1
  OpenEye OEToolkits 2.0.6: c1cc(ccc1OCCC(=O)N2CCSCC2)F
• Formula: C13 H16 F N O2 S
• Name: 3-(4-fluoranylphenoxy)-1-thiomorpholin-4-yl-propan-1-one
• ZINC: ZINC000000107275
• PDB chain: 5orw Chain A Residue 404

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5orw Characterization of Three Druggable Hot-Spots in the Aurora-A/TPX2 Interaction Using Biochemical, Biophysical, and Fragment-Based Approaches.
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): E175 R179 Y199 H201
• Binding residue (residue number reindexed from 1): E49 R53 Y73 H75
• Annotation score: 1
• Binding affinity: MOAD: Kd=796uM
  PDBbind-CN: -logKd/Ki=3.10,Kd=796uM

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