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Structure paper

TitleDesign and synthesis of novel allosteric MEK inhibitor CH4987655 as an orally available anticancer agent.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 21, Page 1795-1801, Year 2011
Publish dateSep 7, 2010 (structure data deposition date)
AuthorsIsshiki, Y. / Kohchi, Y. / Iikura, H. / Matsubara, Y. / Asoh, K. / Murata, T. / Kohchi, M. / Mizuguchi, E. / Tsujii, S. / Hattori, K. ...Isshiki, Y. / Kohchi, Y. / Iikura, H. / Matsubara, Y. / Asoh, K. / Murata, T. / Kohchi, M. / Mizuguchi, E. / Tsujii, S. / Hattori, K. / Miura, T. / Yoshimura, Y. / Aida, S. / Miwa, M. / Saitoh, R. / Murao, N. / Okabe, H. / Belunis, C. / Janson, C. / Lukacs, C. / Schuck, V. / Shimma, N.
External linksBioorg. Med. Chem. Lett. / PubMed:21316218
MethodsX-ray diffraction
Resolution2.8 Å
Structure data

PDB-3orn:
Mitogen-activated protein kinase kinase 1 (MEK1) in complex with CH4987655 and MgAMP-PNP
Method: X-RAY DIFFRACTION / Resolution: 2.8 Å

PDB-3os3:
Mitogen-activated protein kinase kinase 1 (MEK1) in complex with CH4858061 and MgATP
Method: X-RAY DIFFRACTION / Resolution: 2.8 Å

Chemicals

ChemComp-ANP:
PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER / AMP-PNP, energy-carrying molecule analogue*YM

ChemComp-MG:
Unknown entry

ChemComp-3OR:
3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)-5-[(3-oxo-1,2-oxazinan-2-yl)methyl]benzamide

ChemComp-PGE:
TRIETHYLENE GLYCOL

ChemComp-SO4:
SULFATE ION

ChemComp-HOH:
WATER

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

ChemComp-3OS:
2-[(4-ethynyl-2-fluorophenyl)amino]-3,4-difluoro-N-(2-hydroxyethoxy)-5-{[(2-hydroxyethoxy)imino]methyl}benzamide

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / kinase / kinase inhibitor / allosteric / mitogen-activated protein kinase kinase / TRANSFERASE-TRANSFERASE INHIBITOR complex

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