The reaction coordinate of a bacterial GH47 α-mannosidase: A combined quantum mechanical and structural approach

Angewandte Chemie - International Edition

Volumn 51, Issue 44, 2012, Pages 10997-11001

  Thompson, Andrew J ^a   Dabin, Jerome ^a   Iglesias Fernández, Javier ^b,c   Ardèvol, Albert ^b,c,d   Dinev, Zoran ^f   Williams, Spencer J ^f   Bande, Omprakash ^g   Siriwardena, Aloysius ^g   Moreland, Carl ^h   Hu, Ting Chou ^a   Smith, David K ^a   Gilbert, Harry J ^h   Rovira, Carme ^b,c,e   Davies, Gideon J ^a  

^a UNIVERSITY OF YORK   (United Kingdom)

^b UNIVERSITY OF BARCELONA   (Spain)

^c Institut de Química TeÃrica i Computacional IQTCUB   (Spain)

^d ETH ZURICH   (Switzerland)

^e INSTITUCIÓ CATALANA DE RECERCA I ESTUDIS AVANÇATS ICREA   (Spain)

^f UNIVERSITY OF MELBOURNE   (Australia)

^g UNIVERSITÉ DE PICARDIE JULES VERNE   (France)

^h NEWCASTLE UNIVERSITY   (United Kingdom)

Author keywords

computational chemistry; conformation analysis; enzyme mechanisms; glycosidase inhibitor; mannose

Indexed keywords

ATOMIC RESOLUTION STRUCTURES; CONFORMATION ANALYSIS; CONFORMATIONAL ANALYSIS; ENZYME MECHANISM; FREE ENERGY LANDSCAPE; GLYCOSIDASE INHIBITORS; MANNOSE; MANNOSIDASE; QM/MM CALCULATIONS; QUANTUM MECHANICAL; REACTION COORDINATES; SOUTHERN HEMISPHERE; STRUCTURAL APPROACH; TRANSITION STATE;

COMPUTATIONAL CHEMISTRY; CONFORMATIONS; ENZYMATIC HYDROLYSIS;

QUANTUM THEORY;

ALPHA MANNOSIDASE;

ARTICLE; BIOCATALYSIS; CAULOBACTER; CHEMISTRY; ENZYMOLOGY; METABOLISM; PROTEIN CONFORMATION; QUANTUM THEORY;

ALPHA-MANNOSIDASE; BIOCATALYSIS; CAULOBACTER; PROTEIN CONFORMATION; QUANTUM THEORY;

EID: 84867781892     PISSN: 14337851     EISSN: 15213773     Source Type: Journal    
DOI: 10.1002/anie.201205338     Document Type: Article

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