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Structure paper

TitleA class of 2,4-bisanilinopyrimidine Aurora A inhibitors with unusually high selectivity against Aurora B.
Journal, issue, pagesJ. Med. Chem., Vol. 52, Page 3300-3307, Year 2009
Publish dateApr 10, 2009 (structure data deposition date)
AuthorsAliagas-Martin, I. / Burdick, D. / Corson, L. / Dotson, J. / Drummond, J. / Fields, C. / Huang, O.W. / Hunsaker, T. / Kleinheinz, T. / Krueger, E. ...Aliagas-Martin, I. / Burdick, D. / Corson, L. / Dotson, J. / Drummond, J. / Fields, C. / Huang, O.W. / Hunsaker, T. / Kleinheinz, T. / Krueger, E. / Liang, J. / Moffat, J. / Phillips, G. / Pulk, R. / Rawson, T.E. / Ultsch, M. / Walker, L. / Wiesmann, C. / Zhang, B. / Zhu, B.Y. / Cochran, A.G.
External linksJ. Med. Chem. / PubMed:19402633
MethodsX-ray diffraction
Resolution2.2 - 2.92 Å
Structure data

PDB-3h0y:
Aurora A in complex with a bisanilinopyrimidine
Method: X-RAY DIFFRACTION / Resolution: 2.5 Å

PDB-3h0z:
Aurora A in complex with a bisanilinopyrimidine
Method: X-RAY DIFFRACTION / Resolution: 2.92 Å

PDB-3h10:
Aurora A inhibitor complex
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

Chemicals

ChemComp-48B:
2-chloro-N-[4-({5-fluoro-2-[(4-hydroxyphenyl)amino]pyrimidin-4-yl}amino)phenyl]benzamide

ChemComp-SO4:
SULFATE ION

ChemComp-HOH:
WATER

ChemComp-45B:
4-{[2-({4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]phenyl}amino)-5-fluoropyrimidin-4-yl]amino}-N-(2-chlorophenyl)benzamide

ChemComp-97B:
9-chloro-7-(2,6-difluorophenyl)-N-{4-[(4-methylpiperazin-1-yl)carbonyl]phenyl}-5H-pyrimido[5,4-d][2]benzazepin-2-amine

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / Protein:Inhibitor complex Aurora-A / Cell cycle / Serine/threonine / protein kinase / ATP-binding / Kinase / Nucleotide-binding / Phosphoprotein / Serine/threonine-protein kinase

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