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TitleKinesin spindle protein (KSP) inhibitors. 9. Discovery of (2S)-4-(2,5-difluorophenyl)-n-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-(hydroxymethyl)-N-methyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide (MK-0731) for the treatment of taxane-refractory cancer.
Journal, issue, pagesJ. Med. Chem., Vol. 51, Page 4239-4252, Year 2008
Publish dateMar 13, 2008 (structure data deposition date)
AuthorsCox, C.D. / Coleman, P.J. / Breslin, M.J. / Whitman, D.B. / Garbaccio, R.M. / Fraley, M.E. / Buser, C.A. / Walsh, E.S. / Hamilton, K. / Schaber, M.D. ...Cox, C.D. / Coleman, P.J. / Breslin, M.J. / Whitman, D.B. / Garbaccio, R.M. / Fraley, M.E. / Buser, C.A. / Walsh, E.S. / Hamilton, K. / Schaber, M.D. / Lobell, R.B. / Tao, W. / Davide, J.P. / Diehl, R.E. / Abrams, M.T. / South, V.J. / Huber, H.E. / Torrent, M. / Prueksaritanont, T. / Li, C. / Slaughter, D.E. / Mahan, E. / Fernandez-Metzler, C. / Yan, Y. / Kuo, L.C. / Kohl, N.E. / Hartman, G.D.
External linksJ. Med. Chem. / PubMed:18578472
MethodsX-ray diffraction
Resolution2.28 Å
Structure data

PDB-3cjo:
Crystal structure of KSP in complex with inhibitor 30
Method: X-RAY DIFFRACTION / Resolution: 2.28 Å

Chemicals

ChemComp-MG:
Unknown entry

ChemComp-ADP:
ADENOSINE-5'-DIPHOSPHATE / ADP, energy-carrying molecule*YM

ChemComp-K30:
(2S)-4-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-(hydroxymethyl)-N-methyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsMOTOR PROTEIN / KSP / KSP-inhibitor complex / ATP-binding / Cell cycle / Cell division / Coiled coil / Microtubule / Mitosis / Nucleotide-binding / Phosphoprotein

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