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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Conformational preferences in the transition states and tetrahedral intermediates of transacylations. Relationships to enzyme-bound conformations of phosphonate inhibitors of lipases and esterases
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Conformational preferences in the transition states and tetrahedral intermediates of transacylations. Relationships to enzyme-bound conformations of phosphonate inhibitors of lipases and esterases

机译：构象偏爱的过渡态和四面体的酰化中间体。脂肪酶和酯酶的膦酸酯抑制剂与酶结合构象的关系

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摘要

The mechanism of the transacylation reaction of methyl acetate with methoxide has been explored using density functional theory (B3LYP/6-31+G(d)) and PCM-UAKS solvation models. The conformations of all of the transition states and intermediates are strongly influenced by the anomeric effect. The conformations of phosphonates were computed and analyzed. The bound inhibitors obtained from X-ray crystallographic structures of lipases and esterases adopt a few specific conformations. The conformers of the transition states and intermediates in transacylations are compared to the conformations of the phosphonate inhibitors. Although the energy differences are small, the frequency of the occurrence of the phosphonate conformers in crystal structures is more closely related to the relative energies of free phosphonate conformers than to the relative energies of acylation transition states.
机译：使用密度泛函理论（B3LYP / 6-31 + G（d））和PCM-UAKS溶剂化模型探索了乙酸甲酯与甲醇的酰基转移反应机理。所有过渡态和中间体的构象都受到异头作用的强烈影响。计算并分析了膦酸酯的构象。从脂肪酶和酯酶的X射线晶体学结构获得的结合抑制剂具有一些特定的构象。将转酰化中的过渡态和中间体的构象与膦酸酯抑制剂的构象进行比较。尽管能量差很小，但晶体结构中膦酸酯构象异构体的出现频率与游离膦酸酯构象异构体的相对能相比更紧密地相关，而不是与酰化过渡态的相对能有关。

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