Ensemble-based enzyme design can recapitulate the effects of laboratory directed evolution in silico

Kemp eliminases are artificial enzymes that catalyze the concerted deprotonation and ring-opening of benzisoxazoles. Here, the authors use room-temperature X-ray crystallography to investigate changes to the conformational ensemble of the Kemp eliminase HG3 along a directed evolutionary trajectory,...

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Autores principales:	Aron Broom, Rojo V. Rakotoharisoa, Michael C. Thompson, Niayesh Zarifi, Erin Nguyen, Nurzhan Mukhametzhanov, Lin Liu, James S. Fraser, Roberto A. Chica
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2020
Materias:	Science Q
Acceso en línea:	https://doaj.org/article/7439f4de0efc41d198a2176b909a8ff0
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spelling	oai:doaj.org-article:7439f4de0efc41d198a2176b909a8ff02021-12-02T15:15:05ZEnsemble-based enzyme design can recapitulate the effects of laboratory directed evolution in silico10.1038/s41467-020-18619-x2041-1723https://doaj.org/article/7439f4de0efc41d198a2176b909a8ff02020-09-01T00:00:00Zhttps://doi.org/10.1038/s41467-020-18619-xhttps://doaj.org/toc/2041-1723Kemp eliminases are artificial enzymes that catalyze the concerted deprotonation and ring-opening of benzisoxazoles. Here, the authors use room-temperature X-ray crystallography to investigate changes to the conformational ensemble of the Kemp eliminase HG3 along a directed evolutionary trajectory, and develop an experimentally guided, ensemble-based computational enzyme design procedure.Aron BroomRojo V. RakotoharisoaMichael C. ThompsonNiayesh ZarifiErin NguyenNurzhan MukhametzhanovLin LiuJames S. FraserRoberto A. ChicaNature PortfolioarticleScienceQENNature Communications, Vol 11, Iss 1, Pp 1-10 (2020)
institution	DOAJ
collection	DOAJ
language	EN
topic	Science Q
spellingShingle	Science Q Aron Broom Rojo V. Rakotoharisoa Michael C. Thompson Niayesh Zarifi Erin Nguyen Nurzhan Mukhametzhanov Lin Liu James S. Fraser Roberto A. Chica Ensemble-based enzyme design can recapitulate the effects of laboratory directed evolution in silico
description	Kemp eliminases are artificial enzymes that catalyze the concerted deprotonation and ring-opening of benzisoxazoles. Here, the authors use room-temperature X-ray crystallography to investigate changes to the conformational ensemble of the Kemp eliminase HG3 along a directed evolutionary trajectory, and develop an experimentally guided, ensemble-based computational enzyme design procedure.
format	article
author	Aron Broom Rojo V. Rakotoharisoa Michael C. Thompson Niayesh Zarifi Erin Nguyen Nurzhan Mukhametzhanov Lin Liu James S. Fraser Roberto A. Chica
author_facet	Aron Broom Rojo V. Rakotoharisoa Michael C. Thompson Niayesh Zarifi Erin Nguyen Nurzhan Mukhametzhanov Lin Liu James S. Fraser Roberto A. Chica
author_sort	Aron Broom
title	Ensemble-based enzyme design can recapitulate the effects of laboratory directed evolution in silico
title_short	Ensemble-based enzyme design can recapitulate the effects of laboratory directed evolution in silico
title_full	Ensemble-based enzyme design can recapitulate the effects of laboratory directed evolution in silico
title_fullStr	Ensemble-based enzyme design can recapitulate the effects of laboratory directed evolution in silico
title_full_unstemmed	Ensemble-based enzyme design can recapitulate the effects of laboratory directed evolution in silico
title_sort	ensemble-based enzyme design can recapitulate the effects of laboratory directed evolution in silico
publisher	Nature Portfolio
publishDate	2020
url	https://doaj.org/article/7439f4de0efc41d198a2176b909a8ff0
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Ensemble-based enzyme design can recapitulate the effects of laboratory directed evolution in silico

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