Zhao_2019_ACS.Catal_9_2916

Reference

Title : How To Break the Janus Effect of H2O2 in Biocatalysis? Understanding Inactivation Mechanisms To Generate more Robust Enzymes - Zhao_2019_ACS.Catal_9_2916
Author(s) : Zhao ZX , Lan D , Tan X , Hollmann F , Bornscheuer UT , Yang B , Wang Y
Ref : ACS Catal , 9 :2916 , 2019
Abstract :

H2O2, is an attractive oxidant for synthetic chemistry, especially if activated as percarboxylic acid. H2O2, however, is also a potent inactivator of enzymes. Protein engineering efforts to improve enzyme resistance against H2O2 in the past have mostly focused on tedious probabilistic directed evolution approaches. Here we demonstrate that a rational approach combining multiscale MD simulations and Born-Oppenheimer ab initio QM/MM MD simulations is an efficient approach to rapidly identify improved enzyme variants. Thus, the lipase from Penicillium camembertii was redesigned with a single mutation (I260R), leading to drastic improvements in H2O2 resistance while maintaining the catalytic activity. Also the extension of this methodology to other enzymes is demonstrated.

PubMedSearch : Zhao_2019_ACS.Catal_9_2916
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Gene_locus related to this paper: penca-mdgli

Related information

Gene_locus penca-mdgli

Citations formats

Zhao ZX, Lan D, Tan X, Hollmann F, Bornscheuer UT, Yang B, Wang Y (2019)
How To Break the Janus Effect of H2O2 in Biocatalysis? Understanding Inactivation Mechanisms To Generate more Robust Enzymes
ACS Catal 9 :2916

Zhao ZX, Lan D, Tan X, Hollmann F, Bornscheuer UT, Yang B, Wang Y (2019)
ACS Catal 9 :2916