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Structure paper

TitleDiscovery of TAK-960: An orally available small molecule inhibitor of polo-like kinase 1 (PLK1).
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 23, Page 3662-3666, Year 2013
Publish dateFeb 7, 2013 (structure data deposition date)
AuthorsNie, Z. / Feher, V. / Natala, S. / McBride, C. / Kiryanov, A. / Jones, B. / Lam, B. / Liu, Y. / Kaldor, S. / Stafford, J. ...Nie, Z. / Feher, V. / Natala, S. / McBride, C. / Kiryanov, A. / Jones, B. / Lam, B. / Liu, Y. / Kaldor, S. / Stafford, J. / Hikami, K. / Uchiyama, N. / Kawamoto, T. / Hikichi, Y. / Matsumoto, S. / Amano, N. / Zhang, L. / Hosfield, D. / Skene, R. / Zou, H. / Cao, X. / Ichikawa, T.
External linksBioorg. Med. Chem. Lett. / PubMed:23664874
MethodsX-ray diffraction
Resolution2.3 - 2.5 Å
Structure data

PDB-4j52:
Crystal structure of PLK1 in complex with a pyrimidodiazepinone inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

PDB-4j53:
Crystal structure of PLK1 in complex with TAK-960
Method: X-RAY DIFFRACTION / Resolution: 2.5 Å

Chemicals

ChemComp-1J3:
4-{[(7R)-9-cyclopentyl-7-ethenyl-7-fluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino}-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide

ChemComp-ZN:
Unknown entry

ChemComp-ACT:
ACETATE ION

ChemComp-HOH:
WATER

ChemComp-1J4:
4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / protein serine/threonine kinase / mitosis / oncogenesis / regulation of cell cycle / kinase domain / ATP binding / nuclear / TRANSFERASE-TRANSFERASE INHIBITOR complex

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