Rational design of an artificial ethylbenzene hydroxylase using a molecular dynamics simulation to enhance enantioselectivity-Reference-Cited by-同舟云学术

Rational design of an artificial ethylbenzene hydroxylase using a molecular dynamics simulation to enhance enantioselectivity

Published:2023-12-19 Issue:2 Volume:53 Page:
ISSN:0366-7022
Container-title:Chemistry Letters
language:en
Short-container-title:

Author:

Oohora Koji¹²,Kagawa Yoshiyuki¹,Nishiura Takako¹,Mizohata Eiichi¹,Schwaneberg Ulrich³⁴,Hayashi Takashi¹

Affiliation:

1. Department of Applied Chemistry, Graduate School of Engineering, Osaka University , 2-1 Yamadaoka, Suita 565-0871 , Japan

2. Innovative Catalysis Science Division, Institute for Open and Transdisciplinary Research Initiatives (ICS-OTRI), Osaka University , 2-1 Yamadaoka, Suita, Osaka 565-0871 , Japan

3. Institute of Biotechnology, RWTH Aachen University , Worringer Weg 3, 52074 Aachen , Germany

4. DWI-Leibniz Institute for Interactive Materials , Forckenbeckstraße 50, 52074 Aachen , Germany

Abstract

Abstract Mutations of myoglobin reconstituted with Mn porphycene (rMb) were investigated to enhance the enantioselectivity for hydroxylation of ethylbenzene. The 21 mutants of rMb predicted by models using molecular dynamics simulation were prepared. Several rMb mutants enhance the enantiomeric excess (ee) values up to 69% and 57% for (S)- and (R)-1-phenylethanols, respectively, compared with wild-type rMb (17% ee for (S)-1-phenylethanol). Furthermore, the crystal structures demonstrate slightly expanded spaces to support the substrate binding behavior indicated in the simulation.

Funder

JSPS

Tokuyama Science Foundation

Takeda Science Foundation

Noguchi Institute

Publisher

Oxford University Press (OUP)

Link

https://academic.oup.com/chemlett/advance-article-pdf/doi/10.1093/chemle/upad042/54644534/upad042.pdf

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