title: A theoretical study of the chorismate synthase reaction.
abstract: Density functional calculations (B3LYP/6-31+G(d,p)) were carried out to investigate the mechanism of the anti-1,4-elimination of phosphate from 5-enolpyruvylshikimate-3-phosphate 1 that is catalyzed by chorismate synthase. Of particular interest was the functional role of the reduced flavin cofactor. [reaction: see text]
authors.affiliation: Department of Chemistry and Chemical Biology, Brown Laboratory, University of Delaware, Newark, DE 19716, USA.
authors.forename: O
authors.initials: O
authors.lastname: Dmitrenko
authors.forename: H B
authors.initials: HB
authors.lastname: Wood
authors.forename: R D
authors.initials: RD
authors.lastname: Bach
authors.forename: B
authors.initials: B
authors.lastname: Ganem
mesh_terms: D005415:Flavins / Q000378:metabolism; D008956:Models, Chemical; D019761:Phosphorus-Oxygen Lyases / Q000737:chemistry / Q000378:metabolism*; D011487:Protein Conformation
chemical_list: D005415:Flavins; C019895:chorismate synthase; D019761:Phosphorus-Oxygen Lyases