Homo-timeric structural model of human microsomal prostaglandin E synthase-1 and characterization of its substrate/inhibitor binding interactions

Journal of Computer-Aided Molecular Design

Volumn 23, Issue 1, 2009, Pages 13-24

  Xing, Li ^a   Kurumbail, Ravi G ^a   Frazier, Ronald B ^a   Davies, Michael S ^a   Fujiwara, Hideji ^a   Weinberg, Robin A ^a   Gierse, James K ^a   Caspers, Nicole ^a   Carter, Jeffrey S ^a   McDonald, Joseph J ^a   Moore, Wiliam M ^a   Vazquez, Michael L ^a  

^a PFIZER INC   (United States)

Author keywords

Binding stoichiometry; Glutathione (GSH); Homo trimer; Homology modeling; Induced fit docking; Microsomal prostaglandin E synthase type 1 (mPGES 1); Prostaglandin H2 (PGH2); Structure based design; Three fold symmetry

Indexed keywords

BINDING ENERGY; BINDING SITES; HYDROGEN BONDS; LIPIDS; OLIGOMERS; PEPTIDES; STRUCTURAL DESIGN;

BINDING STOICHIOMETRY; GLUTATHIONE (GSH); GLUTHATHIONE; HOMO-TRIMER; HOMOLOGY MODELING; INDUCED FIT; INDUCED FIT DOCKING; MICROSOMAL PROSTAGLANDIN; MICROSOMAL PROSTAGLANDIN E SYNTHASE TYPE 1; PROSTAGLANDIN H2; STRUCTURE-BASED DESIGNS; SYNTHASES; THREE-FOLD SYMMETRY;

MONOMERS;

ANTIINFLAMMATORY AGENT; ENZYME INHIBITOR; GLUTATHIONE; PROSTAGLANDIN E SYNTHASE 1; PROSTAGLANDIN E SYNTHASE 1 INHIBITOR; UNCLASSIFIED DRUG;

AMINO ACID SEQUENCE; ANTIINFLAMMATORY ACTIVITY; ARTICLE; BINDING SITE; BIOSYNTHESIS; CHEMICAL STRUCTURE; COMPUTER AIDED DESIGN; CONTROLLED STUDY; DRUG BINDING; DRUG DESIGN; DRUG SYNTHESIS; DRUG TARGETING; HUMAN; HYDROGEN BOND; HYDROPHOBICITY; MOLECULAR DOCKING; PRIORITY JOURNAL; PROCESS OPTIMIZATION; PROTEIN CONFORMATION; PROTEIN EXPRESSION; PROTEIN INTERACTION; PROTEIN PURIFICATION; STOICHIOMETRY; STRUCTURE ACTIVITY RELATION;

EID: 58049218996     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-008-9233-4     Document Type: Article

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