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Simulating substrate recognition and oxidation in laccases: from description to design

AutorLucas, Fátima; Monza, E.; Jorgensen, Lise J.; Ernst, Heidi A.; Piontek, Klaus; Bjerrum, Morten J.; Martínez, Ángel T. ; Camarero, Susana ; Guallar, Victor
Fecha de publicación14-mar-2017
EditorAmerican Chemical Society
CitaciónJ Chem Theory Comput.13(3):1462-1467 (2017)
ResumenTo meet the very specific requirements demanded by industry, proteins must be appropriately tailored. Engineering laccases, to improve the oxidation of small molecules, with applications in multiple fields, is however a difficult task. Most efforts have concentrated on increasing the redox potential of the enzyme but in recent work we have pursued an alternate strategy to engineering these biocatalysts. In particular, we have found that redesigning substrate binding at the T1 pocket, guided by in silico methodologies, to be a more consistent option. In this work, we evaluate the robustness of our computational approach to estimate activity, emphasizing the importance of the binding event in laccase reactivity. Strengths and weaknesses of the protocol are discussed along with its potential for scoring large number of protein sequences and thus its significance in protein engineering.
Descripción20 p.-4 fig.-1schem.
Versión del editorhttp://dx.doi.org/10.1021/acs.jctc.6b01158
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