title: Determination and use of a transition state for the enzyme estrone sulfatase (ES) from a proposed reaction mechanism.
abstract: Using the postulated mechanism for the enzyme estrone sulfatase (ES), we have determined a possible transition state for the reaction catalysed by ES as a representation of the active site. Using the derived structure, we have undertaken the molecular modelling of several steroidal and non-steroidal inhibitors in an attempt to rationalise the inhibitory activity of a number of potent inhibitors.
authors.affiliation: School of Chemical and Pharmaceutical Sciences, Kingston University, Penrhyn Road, Kingston upon Thames, Surrey KT1 2EE, UK. s.ahmed@kingston.ac.uk
authors.forename: S
authors.initials: S
authors.lastname: Ahmed
authors.forename: K
authors.initials: K
authors.lastname: James
authors.forename: C P
authors.initials: CP
authors.lastname: Owen
authors.forename: C K
authors.initials: CK
authors.lastname: Patel
authors.forename: M B
authors.initials: MB
authors.lastname: Patel
mesh_terms: D020134:Catalytic Domain; D003374:Coumarins / Q000494:pharmacology; D004791:Enzyme Inhibitors / Q000737:chemistry / Q000494:pharmacology*; D004970:Estrone / Q000031:analogs & derivatives* / Q000737:chemistry / Q000494:pharmacology; D020128:Inhibitory Concentration 50; D008958:Models, Molecular; D011487:Protein Conformation; D013329:Structure-Activity Relationship; D013429:Sulfatases / Q000037:antagonists & inhibitors / Q000737:chemistry* / Q000378:metabolism*; D013449:Sulfonamides / Q000494:pharmacology; D013451:Sulfonic Acids
chemical_list: D003374:Coumarins; D004791:Enzyme Inhibitors; D013449:Sulfonamides; D013451:Sulfonic Acids; C088768:estrone-3-O-sulfamate; D004970:Estrone; C520511:irosustat; D013429:Sulfatases; C020121:estrone sulfatase