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Structure paper

TitleDiscovery and Characterization of 2-Acylaminoimidazole Microsomal Prostaglandin E Synthase-1 Inhibitors.
Journal, issue, pagesJ. Med. Chem., Vol. 59, Page 194-205, Year 2016
Publish dateMay 29, 2015 (structure data deposition date)
AuthorsSchiffler, M.A. / Antonysamy, S. / Bhattachar, S.N. / Campanale, K.M. / Chandrasekhar, S. / Condon, B. / Desai, P.V. / Fisher, M.J. / Groshong, C. / Harvey, A. ...Schiffler, M.A. / Antonysamy, S. / Bhattachar, S.N. / Campanale, K.M. / Chandrasekhar, S. / Condon, B. / Desai, P.V. / Fisher, M.J. / Groshong, C. / Harvey, A. / Hickey, M.J. / Hughes, N.E. / Jones, S.A. / Kim, E.J. / Kuklish, S.L. / Luz, J.G. / Norman, B.H. / Rathmell, R.E. / Rizzo, J.R. / Seng, T.W. / Thibodeaux, S.J. / Woods, T.A. / York, J.S. / Yu, X.P.
External linksJ. Med. Chem. / PubMed:26653180
MethodsX-ray diffraction
Resolution1.436 - 1.88 Å
Structure data

PDB-5bqg:
Crystal Structure of mPGES-1 Bound to an Inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.436 Å

PDB-5bqh:
Discovery of a Potent and Selective mPGES-1 Inhibitor for the Treatment of Pain
Method: X-RAY DIFFRACTION / Resolution: 1.601 Å

PDB-5bqi:
Discovery of a Potent and Selective mPGES-1 Inhibitor for the Treatment of Pain
Method: X-RAY DIFFRACTION / Resolution: 1.88 Å

Chemicals

ChemComp-4UJ:
2-chloro-N-(4-phenyl-1,3-thiazol-2-yl)benzamide

ChemComp-GSH:
GLUTATHIONE

ChemComp-JZR:
hexyl beta-D-glucopyranoside

ChemComp-BOG:
octyl beta-D-glucopyranoside / detergent*YM

ChemComp-PGE:
TRIETHYLENE GLYCOL

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER

ChemComp-HOH:
WATER

ChemComp-4UK:
N-[4-(4-chlorophenyl)-1H-imidazol-2-yl]-2-(difluoromethyl)-5-{[(2-methylpropanoyl)amino]methyl}benzamide

ChemComp-PG4:
TETRAETHYLENE GLYCOL / precipitant*YM

ChemComp-1KA:
(2-hydroxyethoxy)acetaldehyde

ChemComp-4UL:
2-(difluoromethyl)-5-{[(2-methylpropanoyl)amino]methyl}-N-{5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl}pyridine-3-carboxamide

Source
  • homo sapiens (human)
KeywordsIsomerase/Isomerase inhibitor / mPGES-1 / enzyme / integral membrane protein / Isomerase-Isomerase inhibitor complex / TARGETNAME

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