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首页> 外文期刊>Catalysis science & technology >Reshaping the active pocket of esterase Est816 for resolution of economically important racemates
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Reshaping the active pocket of esterase Est816 for resolution of economically important racemates

机译：重塑酯酶的活性口袋Est816解决经济上重要的外消旋体

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摘要

Bacterial esterases are potential biocatalysts for the production of optically pure compounds. However, the substrate promiscuity and chiral selectivity of esterases usually have a negative correlation, which limits their commercial value. Herein, an efficient and versatile esterase (Est816) was identified as a promising catalyst for the hydrolysis of a wide range of economically important substrates with low enantioselectivity. We rationally designed several variants with up to 11-fold increased catalytic efficiency towards ethyl 2-arylpropionates, mostly retaining the initial substrate scope and enantioselectivity. These variants provided a dramatic increase in efficiency for biocatalytic applications. Based on the best variant Est816-M1, several variants with higher or inverted enantioselectivity were designed through careful analysis of the structural information and molecular docking. Two stereoselectively complementary mutants, Est816-M3 and Est816-M4, successfully overcame and even reversed the low enantioselectivity, and several 2-arylpropionic acid derivatives with high E values were obtained. Our results offer potential industrial biocatalysts for the preparation of structurally diverse chiral carboxylic acids and further lay the foundation for improving the catalytic efficiency and enantioselectivity of esterases.
机译：细菌酯酶是潜在的生物催化剂生产光学纯的化合物。然而,衬底滥交和手性酯酶的选择性通常有一个负的相关性,这限制了他们的商业价值。在此,一种有效的和通用的酯酶(Est816)被确认为一种很有前途的催化剂对一系列的水解经济上重要的较低的基质选择性。几个变量增加,“碳足迹”到11倍催化效率向乙2-arylpropionates,大多保留最初的底物范围和选择性。变异提供了一个戏剧性的增加biocatalytic应用程序的效率。最好的变体Est816-M1,几个变种或反向选择性较高通过仔细的分析而设计的结构信息和分子对接。立体选择互补突变体,Est816-M3 Est816-M4,成功地克服了甚至逆转选择性较低,几个2-arylpropionic酸衍生品高E值。潜在的工业生物催化剂制备手性结构多样化羧酸和进一步奠定基础为提高催化效率酯酶的选择性。

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