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Structure paper

TitleComputationally-guided optimization of small-molecule inhibitors of the Aurora A kinase-TPX2 protein-protein interaction.
Journal, issue, pagesChem. Commun. (Camb. ), Vol. 53, Page 9372-9375, Year 2017
Publish dateJun 28, 2017 (structure data deposition date)
AuthorsCole, D.J. / Janecek, M. / Stokes, J.E. / Rossmann, M. / Faver, J.C. / McKenzie, G.J. / Venkitaraman, A.R. / Hyvonen, M. / Spring, D.R. / Huggins, D.J. / Jorgensen, W.L.
External linksChem. Commun. (Camb. ) / PubMed:28787041
MethodsX-ray diffraction
Resolution2.62 - 2.901 Å
Structure data

PDB-5obj:
Aurora A kinase in complex with 2-(3-fluorophenyl)quinoline-4-carboxylic acid and ATP
Method: X-RAY DIFFRACTION / Resolution: 2.901 Å

PDB-5obr:
Aurora A kinase in complex with 2-(3-chloro-5-fluorophenyl)quinoline-4-carboxylic acid and JNJ-7706621
Method: X-RAY DIFFRACTION / Resolution: 2.62 Å

Chemicals

ChemComp-MG:
Unknown entry

ChemComp-SO4:
SULFATE ION

ChemComp-ATP:
ADENOSINE-5'-TRIPHOSPHATE / ATP, energy-carrying molecule*YM

ChemComp-9QK:
2-(3-fluorophenyl)quinoline-4-carboxylic acid

ChemComp-HOH:
WATER

ChemComp-9QT:
2-(3-chloranyl-5-fluoranyl-phenyl)quinoline-4-carboxylic acid

ChemComp-SKE:
4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]-1H-1,2,4-triazol-3-yl}amino)benzenesulfonamide

Source
  • homo sapiens (human)
KeywordsCELL CYCLE / inhibitor / kinase / allostery / protein-protein interface

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