Molecular recognition at the active site of catechol-o-methyltransferase: energetically favorable replacement of a water molecule imported by a bisubstrate inhibitor.
Ellermann
Manuel
M
Laboratorium für Organische Chemie, ETH Zürich, Wolfgang-Pauli-Strasse 10, 8093 Zurich, Switzerland.
Jakob-Roetne
Roland
R
Lerner
Christian
C
Borroni
Edilio
E
Schlatter
Daniel
D
Roth
Doris
D
Ehler
Andreas
A
Rudolph
Markus Georg
MG
Diederich
François
F
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*
D065098:Catechol O-Methyltransferase Inhibitors; D004791:Enzyme Inhibitors; D014867:Water; D002394:Catechol O-Methyltransferase; D000225:Adenine