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<p>(<i>R</i>)-<i>o</i>-chloromandelic acid is one of the most preferred chiral building blocks. For efficient biosynthesis, esterase E2 was redesigned using semi-rational design strategy. After three rounds, mutant A150F/I228A with significant increase in <i>R</i>-enantioselectivity (<i>E</i> = 75.5) was obtained. The molecular dynamics simulation results demonstrated that π-π conjugation interaction existed between the benzene ring of (<i>R</i>)-enantiomer and residue F150 in the mutant A150F/I228A. The optimum temperature and pH for mutant A150F/I228A were 30–35&#xa0;°C and 8.0, respectively. Under the optimal conditions, the asymmetric hydrolysis of methyl (<i>R,S</i>)-<i>o</i>-chloromandelate could be completed in 5 h, and the enantiomeric excess value of product (<i>ee</i><sub>p</sub>) was 99%, which was potential in industrial application.</p>

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Protein engineering of esterase E2 for synthesis of (R)-o-chloromandelic acid

  • 期刊论文

  • 发表日期：

    2025年2月18日

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  • Jiali Gu,
  • Li Xiao,
  • Yajun Wang

摘要

(R)-o-chloromandelic acid is one of the most preferred chiral building blocks. For efficient biosynthesis, esterase E2 was redesigned using semi-rational design strategy. After three rounds, mutant A150F/I228A with significant increase in R-enantioselectivity (E = 75.5) was obtained. The molecular dynamics simulation results demonstrated that π-π conjugation interaction existed between the benzene ring of (R)-enantiomer and residue F150 in the mutant A150F/I228A. The optimum temperature and pH for mutant A150F/I228A were 30–35 °C and 8.0, respectively. Under the optimal conditions, the asymmetric hydrolysis of methyl (R,S)-o-chloromandelate could be completed in 5 h, and the enantiomeric excess value of product (eep) was 99%, which was potential in industrial application.