Combined inhibitor free-energy landscape and structural analysis reports on the mannosidase conformational coordinate

Angewandte Chemie - International Edition

Volumn 53, Issue 4, 2014, Pages 1087-1091

  Williams, Rohan J ^a   Iglesias Fernández, Javier ^b,c   Stepper, Judith ^e   Jackson, Adam ^f   Thompson, Andrew J ^e   Lowe, Elisabeth C ^f   White, Jonathan M ^a   Gilbert, Harry J ^f   Rovira, Carme ^b,c,d   Davies, Gideon J ^e   Williams, Spencer J ^a  

^a UNIVERSITY OF MELBOURNE   (Australia)

^b UNIVERSITY OF BARCELONA   (Spain)

^c Institut de Química Teòrica i Computacional Spain   (Spain)

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

^e UNIVERSITY OF YORK   (United Kingdom)

^f NEWCASTLE UNIVERSITY   (United Kingdom)

Author keywords

computational chemistry; conformation analysis; enzymes; inhibitors; transition states

Indexed keywords

BOAT CONFORMATIONS; CONFORMATION ANALYSIS; FREE-ENERGY LANDSCAPE; HIGH-ENERGY BARRIERS; QUANTUM-MECHANICAL CALCULATION; SUBSTRATE RECOGNITION; TERNARY COMPLEX; TRANSITION STATE;

COMPUTATIONAL CHEMISTRY; CORROSION INHIBITORS; ENZYMES; FREE ENERGY; SYNTHESIS (CHEMICAL); X RAY CRYSTALLOGRAPHY;

CONFORMATIONS;

ENZYME; ENZYME INHIBITOR; IMIDAZOLE DERIVATIVE; IMINOSUGAR; ISOFAGOMINE; MANNOSIDASE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTATIONAL CHEMISTRY; CONFORMATION; CONFORMATION ANALYSIS; DRUG ANTAGONISM; INHIBITORS; METABOLISM; STRUCTURE ACTIVITY RELATION; SYNTHESIS; THERMODYNAMICS; TRANSITION STATES; X RAY CRYSTALLOGRAPHY;

COMPUTATIONAL CHEMISTRY; CONFORMATION ANALYSIS; ENZYMES; INHIBITORS; TRANSITION STATES;

CRYSTALLOGRAPHY, X-RAY; ENZYME INHIBITORS; IMIDAZOLES; IMINO PYRANOSES; MANNOSIDASES; MODELS, MOLECULAR; MOLECULAR CONFORMATION; STRUCTURE-ACTIVITY RELATIONSHIP; THERMODYNAMICS;

EID: 84893238699     PISSN: 14337851     EISSN: 15213773     Source Type: Journal    
DOI: 10.1002/anie.201308334     Document Type: Article

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