Rational Design of P450 aMOx for Improving Anti-Markovnikov Selectivity Based on the "Butterfly" Model.
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ABSTRACT:
SUBMITTER: Pan Y
PROVIDER: S-EPMC9168652 | biostudies-literature | 2022
REPOSITORIES: biostudies-literature
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Rational Design of P450 aMOx for Improving Anti-Markovnikov Selectivity Based on the "Butterfly" Model.
Pan Yue Y Bao Jinxiao J Zhang Xingyi X Ni Hui H Zhao Yue Y Zhi Fengdong F Fang Bohuan B He Xiao X Zhang John Z H JZH Zhang Lujia L
Frontiers in molecular biosciences 20220523
Aromatic aldehydes are important industrial raw materials mainly synthesized by anti-Markovnikov (AM) oxidation of corresponding aromatic olefins. The AM product selectivity remains a big challenge. P450 aMOx is the first reported enzyme that could catalyze AM oxidation of aromatic olefins. Here, we reported a rational design strategy based on the "butterfly" model of the active site of P450 aMOx. Constrained molecular dynamic simulations and a binding energy analysis of key residuals combined w ...[more]
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