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TitleStructure based design of novel 6,5 heterobicyclic mitogen-activated protein kinase kinase (MEK) inhibitors leading to the discovery of imidazo[1,5-a] pyrazine G-479.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 24, Page 4714-4723, Year 2014
Publish dateJul 31, 2014 (structure data deposition date)
AuthorsRobarge, K.D. / Lee, W. / Eigenbrot, C. / Ultsch, M. / Wiesmann, C. / Heald, R. / Price, S. / Hewitt, J. / Jackson, P. / Savy, P. ...Robarge, K.D. / Lee, W. / Eigenbrot, C. / Ultsch, M. / Wiesmann, C. / Heald, R. / Price, S. / Hewitt, J. / Jackson, P. / Savy, P. / Burton, B. / Choo, E.F. / Pang, J. / Boggs, J. / Yang, A. / Yang, X. / Baumgardner, M.
External linksBioorg. Med. Chem. Lett. / PubMed:25193232
MethodsX-ray diffraction
Resolution2.701 - 2.805 Å
Structure data

PDB-4u7z:
Mitogen-Activated Protein Kinase Kinase (MEK1) bound to G805
Method: X-RAY DIFFRACTION / Resolution: 2.805 Å

PDB-4u80:
MEK 1 kinase bound to G799
Method: X-RAY DIFFRACTION / Resolution: 2.8 Å

PDB-4u81:
MEK1 Kinase bound to small molecule inhibitor G659
Method: X-RAY DIFFRACTION / Resolution: 2.701 Å

Chemicals

ChemComp-MG:
Unknown entry

ChemComp-3EW:
5-[(4-bromo-2-chlorophenyl)amino]-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-benzimidazole-6-carboxamide / medication*YM

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

ChemComp-HOH:
WATER

ChemComp-3EX:
3-[(4-cyclopropyl-2-fluorophenyl)amino]-N-(2-hydroxyethoxy)furo[3,2-c]pyridine-2-carboxamide

ChemComp-3EY:
8-[(4-cyclopropyl-2-fluorophenyl)amino]-N-(2-hydroxyethoxy)imidazo[1,5-a]pyridine-7-carboxamide

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/TRANSFERASE Inhibitor / Kinase / inhibitor / Complex / TRANSFERASE-TRANSFERASE Inhibitor complex

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