有机溶剂诱导封闭在巨型配位笼中的蛋白质发生结构变化

IF 1.4 4区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Chemistry Letters Pub Date : 2024-05-20 DOI:10.1093/chemle/upae101

Hiroyuki Tamura, Takahiro Nakama, A. Rossen, Hiroshi Ishikita, Makoto Fujita

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引用次数: 0

摘要

我们利用分子动力学（MD）模拟研究了在巨型配位笼中的类切酶中乙腈诱导结构变化的分子机制。随着配位笼中乙腈含量的增加，由于乙腈与特定位点的结合，配位笼蛋白质发生了显著的构象变化，这与之前的核磁共振（NMR）研究中观察到的蛋白质变性事件相一致。因此，对笼状蛋白质进行 MD 模拟是研究不稳定蛋白质结构动态的有效策略。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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Organic Solvent-Induced Structural Changes in a Protein Confined in a Giant Coordination Cage

We investigate the molecular mechanism of acetonitrile-induced structural changes in a cutinase-like enzyme in a giant coordination cage using molecular dynamics (MD) simulations. As the acetonitrile content within the cage increases, significant conformational changes of the caged protein occur due to acetonitrile binding to the specific sites, in line with protein denaturation events observed in previous nuclear magnetic resonance (NMR) studies. Accordingly, employing MD simulations on caged proteins represents an effective strategy for investigating the dynamics of unstable protein structures.

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来源期刊

Chemistry Letters 化学-化学综合

CiteScore

3.00

自引率

6.20%

发文量

260

审稿时长

1.2 months

期刊介绍： Chemistry Letters covers the following topics: -Organic Chemistry- Physical Chemistry- Inorganic Chemistry- Analytical Chemistry- Materials Chemistry- Polymer Chemistry- Supramolecular Chemistry- Organometallic Chemistry- Coordination Chemistry- Biomolecular Chemistry- Natural Products and Medicinal Chemistry- Electrochemistry