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TitleStructure-guided design of potent and selective pyrimidylpyrrole inhibitors of extracellular signal-regulated kinase (ERK) using conformational control.
Journal, issue, pagesJ. Med. Chem., Vol. 52, Page 6362-6368, Year 2009
Publish dateJul 1, 2009 (structure data deposition date)
AuthorsAronov, A.M. / Tang, Q. / Martinez-Botella, G. / Bemis, G.W. / Cao, J. / Chen, G. / Ewing, N.P. / Ford, P.J. / Germann, U.A. / Green, J. ...Aronov, A.M. / Tang, Q. / Martinez-Botella, G. / Bemis, G.W. / Cao, J. / Chen, G. / Ewing, N.P. / Ford, P.J. / Germann, U.A. / Green, J. / Hale, M.R. / Jacobs, M. / Janetka, J.W. / Maltais, F. / Markland, W. / Namchuk, M.N. / Nanthakumar, S. / Poondru, S. / Straub, J. / ter Haar, E. / Xie, X.
External linksJ. Med. Chem. / PubMed:19827834
MethodsX-ray diffraction
Resolution2.2 - 2.5 Å
Structure data

PDB-3i4b:
Crystal structure of GSK3b in complex with a pyrimidylpyrrole inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

PDB-3i5z:
Crystal structure of ERK2 bound to (S)-N-(2-hydroxy-1-phenylethyl)-4-(5-methyl-2-(phenylamino)pyrimidin-4-yl)-1H-pyrrole-2-carboxamide
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-3i60:
Crystal structure of ERK2 bound to (S)-4-(2-(2-chlorophenylamino)-5-methylpyrimidin-4-yl)-N-(2-hydroxy-1-phenylethyl)-1H-pyrrole-2-carboxamide
Method: X-RAY DIFFRACTION / Resolution: 2.5 Å

Chemicals

ChemComp-Z48:
N-[(1S)-2-hydroxy-1-phenylethyl]-4-[5-methyl-2-(phenylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide

ChemComp-HOH:
WATER

ChemComp-SO4:
SULFATE ION

ChemComp-E86:
4-{2-[(2-chlorophenyl)amino]-5-methylpyrimidin-4-yl}-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / kinase / gsk3b / ERK / Pyrimidyl pyrrole / Alternative splicing / ATP-binding / Nucleotide-binding / Phosphoprotein / Serine/threonine-protein kinase / Wnt signaling pathway / inhibitor / Cell cycle / Host-virus interaction

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