Molecular recognition at the active site of catechol-O-methyltransferase (COMT): Adenine replacements in bisubstrate inhibitors

Chemistry - A European Journal

Volumn 17, Issue 23, 2011, Pages 6369-6381

  Ellermann, Manuel ^a   Paulini, Ralph ^a   Jakob Roetne, Roland ^b   Lerner, Christian ^b   Borroni, Edilio ^b   Roth, Doris ^b   Ehler, Andreas ^b   Schweizer, W Bernd ^a   Schlatter, Daniel ^b   Rudolph, Markus G ^b   Diederich, François ^a  

^a ETH ZURICH   (Switzerland)

^b F HOFFMANN LA ROCHE LTD   (Switzerland)

Author keywords

adenine substitutes; bisubstrate inhibitors; catechol O methytransferase; molecular recognition; structure based design

Indexed keywords

ACTIVE SITE; ADENINE DERIVATIVES; ADENINE SUBSTITUTES; AMINO GROUP; BINDING MODES; BISUBSTRATE INHIBITORS; CATECHOL-O-METHYLTRANSFERASE; CATECHOL-O-METHYTRANSFERASE; COCRYSTAL STRUCTURE; HIGH AFFINITY; INHIBITORY CONCENTRATION; MAGNESIUM IONS; METHYL GROUP; MOLECULAR RECOGNITION PROPERTIES; NANOMOLAR; NITROGEN ATOM; NUCLEOBASES; PARKINSON'S DISEASE; RADIOCHEMICAL ASSAYS; REACTION COORDINATES; S-ADENOSYLMETHIONINE; STRUCTURAL ALTERATIONS; STRUCTURE-BASED; TERNARY COMPLEX;

BINDING ENERGY; COMPLEXATION; FUNCTIONAL GROUPS; MAGNESIUM; METAL IONS; MOLECULAR BIOLOGY; MOLECULAR RECOGNITION; REACTION INTERMEDIATES;

PHENOLS;

ADENINE; CATECHOL METHYLTRANSFERASE; ENZYME INHIBITOR;

ARTICLE; CATALYSIS; CHEMICAL STRUCTURE; CHEMISTRY; DRUG ANTAGONISM; ENZYME ACTIVE SITE; HYDROGEN BOND; IC 50; KINETICS; METABOLISM; PARKINSON DISEASE; PROTEIN BINDING; SYNTHESIS; X RAY CRYSTALLOGRAPHY;

ADENINE; CATALYSIS; CATALYTIC DOMAIN; CATECHOL O-METHYLTRANSFERASE; CRYSTALLOGRAPHY, X-RAY; ENZYME INHIBITORS; HYDROGEN BONDING; INHIBITORY CONCENTRATION 50; KINETICS; MODELS, MOLECULAR; MOLECULAR STRUCTURE; PARKINSON DISEASE; PROTEIN BINDING;

EID: 79958210854     PISSN: 09476539     EISSN: 15213765     Source Type: Journal    
DOI: 10.1002/chem.201003648     Document Type: Article

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