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首页> 外文期刊>The FEBS journal >Modeling hydration mechanisms of enzymes in nonpolar and polar organic solvents
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Modeling hydration mechanisms of enzymes in nonpolar and polar organic solvents

机译：模拟非极性和极性有机溶剂中酶的水合机理

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A comprehensive study of the hydration mechanism of an enzyme in nonaqueous media was done using molecular dynamics simulations in five organic solvents with different polarities, namely, hexane, 3-pentanone, diisopropyl ether, ethanol, and acetonitrile. In these solvents, the serine protease cutinase from Fusarium solani pisi was increasingly hydrated with 12 different hydration levels ranging from 5% to 100% (w/w) (weight of water/weight of protein). The ability of organic solvents to 'strip off' water from the enzyme surface was clearly dependent on the nature of the organic solvent. The rmsd of the enzyme from the crystal structure was shown to be lower at specific hydration levels, depending on the organic solvent used. It was also shown that organic solvents determine the structure and dynamics of water at the enzyme surface. Nonpolar solvents enhance the formation of large clusters of water that are tightly bound to the enzyme, whereas water in polar organic solvents is fragmented in small clusters loosely bound to the enzyme surface. Ions seem to play an important role in the stabilization of exposed charged residues, mainly at low hydration levels. A common feature is found for the preferential localization of water molecules at particular regions of the enzyme surface in all organic solvents: water seems to be localized at equivalent regions of the enzyme surface independently of the organic solvent employed.
机译：使用分子动力学模拟在五种极性不同的有机溶剂（己烷，3-戊酮，二异丙醚，乙醇和乙腈）中对酶在非水介质中的水合机理进行了全面研究。在这些溶剂中，来自镰刀镰刀菌的丝氨酸蛋白酶角质酶越来越多地以12种不同的水合水平进行水合，水合水平为5％至100％（w / w）（水的重量/蛋白质的重量）。有机溶剂从酶表面“带走”水的能力显然取决于有机溶剂的性质。在特定的水合水平下，取决于晶体结构的酶均方根值较低，具体取决于所使用的有机溶剂。还显示有机溶剂决定了酶表面水的结构和动力学。非极性溶剂会增强与酶紧密结合的大簇水的形成，而极性有机溶剂中的水则散布在与酶表面松散结合的小簇中。离子似乎在稳定暴露的带电残留物中起着重要作用，主要是在低水合水平下。对于所有有机溶剂中的水分子优先定位在酶表面的特定区域，发现了一个共同特征：水似乎独立于所使用的有机溶剂而位于酶表面的等效区域。

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