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首页> 外文期刊>ACS catalysis >Dissecting the Stereocontrolled Conversion of Short-Lived Sulfenic Acid by Lachrymatory Factor Synthase
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Dissecting the Stereocontrolled Conversion of Short-Lived Sulfenic Acid by Lachrymatory Factor Synthase

机译：通过龙植物因子合成酶解剖所述短寿命硫酸的立体控制转化

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摘要

Lachrymatory factor synthase (LFS) is responsible for the natural production of syn-propanethial S-oxide. Because its substrate and product are both transient, the mechanistic insight is currently poor. Here, we decipher the catalytic cycle of onion LFS (AcLFS) by employing crystallography, biochemical assays, and molecular simulations. Crystal structures complexed with solute compounds demonstrate not only the properties of the catalytic site but also a potent binding mode of the labile substrate, a mode which can fulfill the "syn-effect" of the reaction. Mutagenesis analyses identified the key residues in the active site, and the kinetic and energetic backgrounds were specified with computational approaches. We present a rational catalytic mechanism based on the intramolecular proton shuttling that is distinct from the canonical [1,4]-sigmatropic rearrangement reaction. Our investigations both in vitro and in silico provide the mechanistic basis explaining how AcLFS generates the lachrymatory agent in nature and provide insights into the molecular machinery concerning organic labile sulfur species.
机译：龙轭系数合成酶（LFS）负责Syn-inpanethial S氧化物的天然产生。由于其基材和产品都是短暂的，机械洞察力目前差。这里，我们通过采用晶体学，生物化学测定和分子模拟来破译洋葱LFS（ACLF）的催化循环。用溶质化合物复合的晶体结构不仅表明了催化位点的性质，而且表明了不稳定基板的有效结合模式，一种可以满足反应的“同步效应”的模式。诱变分析鉴定了活性位点中的关键残留物，并以计算方法指定了动力学和能量背景。我们介绍了一种基于分子内质子梭的合理催化机制，其不同于规范[1,4] - 具有典型重新排列反应。我们在体外和硅中的研究提供了机械基础，解释了ACLF如何在自然界中产生龙轭剂，并向有机不稳定硫种类的分子机械提供见解。

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