Rational surface charge engineering of haloalkane dehalogenase for boosting the enzymatic performance in organic solvent solutions

Yin Wu; Yan Sun

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Rational surface charge engineering of haloalkane dehalogenase for boosting the enzymatic performance in organic solvent solutions

Full Length Article | Updated：2026-01-06

- Rational surface charge engineering of haloalkane dehalogenase for boosting the enzymatic performance in organic solvent solutions
- Rational surface charge engineering of haloalkane dehalogenase for boosting the enzymatic performance in organic solvent solutions
- 中国化学工程学报（英文版） 2024年65卷第1期页码：276-285
- Affiliations：
  
  Department of Biochemical Engineering, School of Chemical Engineering and Technology and Key Laboratory of Systems Bioengineering and Frontiers Science Center for Synthetic Biology (Ministry of Education), Tianjin University,Tianjin,China,300350
- Author bio：
- Funds：
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- 纸质出版：2024
- Accepted：
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Yin Wu, Yan Sun. Rational surface charge engineering of haloalkane dehalogenase for boosting the enzymatic performance in organic solvent solutions[J]. 中国化学工程学报（英文版）, 2024,65(1):276-285.

Yin Wu, Yan Sun. Rational surface charge engineering of haloalkane dehalogenase for boosting the enzymatic performance in organic solvent solutions[J]. Chinese Journal of Chemical Engineering, 2024, 65(1): 276-285.
Yin Wu, Yan Sun. Rational surface charge engineering of haloalkane dehalogenase for boosting the enzymatic performance in organic solvent solutions[J]. 中国化学工程学报（英文版）, 2024,65(1):276-285. DOI：

Yin Wu, Yan Sun. Rational surface charge engineering of haloalkane dehalogenase for boosting the enzymatic performance in organic solvent solutions[J]. Chinese Journal of Chemical Engineering, 2024, 65(1): 276-285. DOI：

摘要

Abstract

Biocatalysis in organic solvents (OSs) has numerous important applications

but native enzymes in OSs often exhibit limited catalytic performance. Herein

we proposed a computation-aided surface charge engineering strategy to improve the catalytic performance of haloalkane dehalogenase DhaA in OSs based on the energetic analysis of substrate binding to the DhaA surface. Several variants with enhanced OS resistance were obtained by replacing negative charged residues on the surface with positive charged residue (Arg). Particularly

a four-substitution variant E16R/E93R/E121R/E257R exhibited the best catalytic performance (five-fold improvement in OS resistance and seven-fold half-life increase in 40% (vol) dimethylsulfoxide). As a result

the overall catalytic performance of the variant could be at least 26 times higher than the wild-type DhaA. Fluorescence spectroscopy and molecular dynamics simulation studies revealed that the residue substitution mainly enhanced OS resistance from four aspects:(a) improved the overall structural stability

(b) increased the hydrophobicity of the local microenvironment around the catalytic triad

and (d) lowered the contact frequency between OS molecules and the catalytic triad. Our findings validate that computationaided surface charge engineering is an effective and ingenious rational strategy for tailoring enzyme performance in OSs.

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