title: Molecular recognition at the active site of catechol-o-methyltransferase: energetically favorable replacement of a water molecule imported by a bisubstrate inhibitor.
authors.affiliation: Laboratorium für Organische Chemie, ETH Zürich, Wolfgang-Pauli-Strasse 10, 8093 Zurich, Switzerland.
authors.forename: Manuel
authors.initials: M
authors.lastname: Ellermann
authors.forename: Roland
authors.initials: R
authors.lastname: Jakob-Roetne
authors.forename: Christian
authors.initials: C
authors.lastname: Lerner
authors.forename: Edilio
authors.initials: E
authors.lastname: Borroni
authors.forename: Daniel
authors.initials: D
authors.lastname: Schlatter
authors.forename: Doris
authors.initials: D
authors.lastname: Roth
authors.forename: Andreas
authors.initials: A
authors.lastname: Ehler
authors.forename: Markus Georg
authors.initials: MG
authors.lastname: Rudolph
authors.forename: François
authors.initials: F
authors.lastname: Diederich
mesh_terms: D000225:Adenine / Q000737:chemistry; D000478:Alkylation; D020134:Catalytic Domain; D002394:Catechol O-Methyltransferase / Q000737:chemistry* / Q000378:metabolism; D065098:Catechol O-Methyltransferase Inhibitors; D018360:Crystallography, X-Ray; D004791:Enzyme Inhibitors / Q000737:chemistry* / Q000378:metabolism; D006860:Hydrogen Bonding; D008958:Models, Molecular; D015394:Molecular Structure; D013329:Structure-Activity Relationship; D013379:Substrate Specificity; D014867:Water / Q000737:chemistry*
chemical_list: D065098:Catechol O-Methyltransferase Inhibitors; D004791:Enzyme Inhibitors; D014867:Water; D002394:Catechol O-Methyltransferase; D000225:Adenine