Simulating Substrate Recognition and Oxidation in Laccases: From Description to Design
Cita com:
hdl:2117/104639
Tipus de documentArticle
Data publicació2017-02-10
Condicions d'accésAccés obert
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ProjecteDISENYO COMPUTACIONAL RACIONAL DE OXIDOREDUCTASAS PARA APLICACIONES INDUSTRIALES Y TECNOLOGICAS (MINECO-CTQ2013-48287-R)
NUEVAS ENZIMAS OXIDATIVAS PARA UNA INDUSTRIA SOSTENIBLE (MINECO-BIO2014-56388-R)
NUEVAS ENZIMAS OXIDATIVAS PARA UNA INDUSTRIA SOSTENIBLE (MINECO-BIO2014-56388-R)
Abstract
To 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 numbers of protein sequences and thus its significance in protein engineering.
CitacióLucas, M. F. [et al.]. Simulating Substrate Recognition and Oxidation in Laccases: From Description to Design. "Journal of Chemical Theory and Computation", 10 Febrer 2017, vol. 13, núm. 3, p. 1462-1467.
ISSN1549-9618
Versió de l'editorhttp://pubs.acs.org/doi/ipdf/10.1021/acs.jctc.6b01158
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Simulating Subs ... Oxidation in Laccases.pdf | This document is the unedited Author's version of a Submitted work that was subsequently accepted for publication in Journal of Chemical Theory and Computation, copyright © American Chemical Society after peer review. To access the final edited and published work see http://pubs.acs.org/doi/ipdf/10.1021/acs.jctc.6b01158 | 2,165Mb | Visualitza/Obre |