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首页> 外文期刊>Catalysis science & technology >Investigating Saccharomyces cerevisiae alkene reductase OYE 3 by substrate profiling, X-ray crystallography and computational methods
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Investigating Saccharomyces cerevisiae alkene reductase OYE 3 by substrate profiling, X-ray crystallography and computational methods

机译：研究酿酒酵母烯烃还原酶OYE 3×衬底分析x射线晶体学和计算方法

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摘要

Saccharomyces cerevisiae OYE 3 shares 80% sequence identity with the well-studied Saccharomyces pastorianus OYE 1; however, wild-type OYE 3 shows different stereoselectivities toward some alkene substrates. Site-saturation mutagenesis of Trp 116 in OYE 3 followed by substrate profiling showed that the mutations had relatively little effect, opposite to that observed previously for OYE 1. The X-ray crystal structures of unliganded and phenol-bound OYE 3 were solved to 1.8 and 1.9 angstrom resolution, respectively. Both structures were nearly identical to that of OYE 1, with only a single amino acid difference in the active site region (Ser 296 versus Phe 296, part of loop 6). Despite their essentially identical static X-ray structures, molecular dynamics (MD) simulations revealed that loop 6 conformations differed significantly in solution between OYE 3 and OYE 1. In OYE 3, loop 6 remained nearly as open as observed in the crystal structure; by contrast, loop 6 closed over the active site of OYE 1 by ca. 4 angstrom. Loop closure likely generates a greater number of active site protein contacts for substrate bound to OYE 1 as compared to OYE 3. These differences provide an explanation for the differing stereoselectivities of OYE 3 and OYE 1, despite their nearly identical X-ray crystal structures.
机译：酿酒酵母OYE 3股80%的序列身份被充分研究过的酿酒pastorianus OYE 1;不同的立体选择性向一些烯烃基板。116年OYE 3衬底剖析紧随其后表明,突变相对较小以前观察到的效应,相反OYE 1。和phenol-bound OYE 3解决1.8和1.9分别埃分辨率。OYE的结构几乎是相同的1,只有单个氨基酸的差异活跃的站点区域(Ser 296和板式换热器296,循环6)的一部分。尽管他们本质上相同的静态x射线结构,分子动力学(MD)模拟显示,循环6在溶液中构象显著不同在OYE 3和OYE 1之间。保持开放的观察晶体结构;的活性位点由ca OYE 1。4埃。关闭循环可能产生更多的活性部位蛋白质接触衬底OYE 1相比OYE 3。提供一个不同的解释立体选择性OYE 3和OYE 1,尽管他们几乎相同的x射线晶体结构。

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