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Structure paper

TitleDiscovery and characterization of [(cyclopentyl)ethyl]benzoic acid inhibitors of microsomal prostaglandin E synthase-1.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 27, Page 1478-1483, Year 2017
Publish dateAug 24, 2016 (structure data deposition date)
AuthorsPartridge, K.M. / Antonysamy, S. / Bhattachar, S.N. / Chandrasekhar, S. / Fisher, M.J. / Fretland, A. / Gooding, K. / Harvey, A. / Hughes, N.E. / Kuklish, S.L. ...Partridge, K.M. / Antonysamy, S. / Bhattachar, S.N. / Chandrasekhar, S. / Fisher, M.J. / Fretland, A. / Gooding, K. / Harvey, A. / Hughes, N.E. / Kuklish, S.L. / Luz, J.G. / Manninen, P.R. / McGee, J.E. / Mudra, D.R. / Navarro, A. / Norman, B.H. / Quimby, S.J. / Schiffler, M.A. / Sloan, A.V. / Warshawsky, A.M. / Weller, J.M. / York, J.S. / Yu, X.P.
External linksBioorg. Med. Chem. Lett. / PubMed:28190634
MethodsX-ray diffraction
Resolution1.2 - 1.761 Å
Structure data

PDB-5t36:
Crystal structure of mPGES-1 bound to inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.4 Å

PDB-5t37:
crystal structure of mPGES-1 bound to inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.761 Å

PDB-5tl9:
crystal structure of mPGES-1 bound to inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.2 Å

Chemicals

ChemComp-755:
4-chloro-2-[({(1S,2S)-2-[(2,2-dimethylpropanoyl)amino]cyclopentyl}methyl)amino]benzoic acid

ChemComp-GSH:
GLUTATHIONE

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

ChemComp-PG4:
TETRAETHYLENE GLYCOL / precipitant*YM

ChemComp-HOH:
WATER

ChemComp-758:
2-chloro-5-{[(2,2-dimethylpropanoyl)amino]methyl}-N-(1H-imidazol-2-yl)benzamide

ChemComp-7DN:
2-{2-[(1S,2S)-2-{[1-(8-methylquinolin-2-yl)piperidine-4-carbonyl]amino}cyclopentyl]ethyl}benzoic acid

ChemComp-JZR:
hexyl beta-D-glucopyranoside

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER

Source
  • homo sapiens (human)
KeywordsMEMBRANE PROTEIN / prostaglandin / enzyme / integral membrane protein / alpha helix / mPGES1 - ligand 0 / Transferase

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