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 16.4 1区化学 Q1 CHEMISTRY, MULTIDISCIPLINARY

Accounts of Chemical Research 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

Accounts of Chemical Research 化学-化学综合

CiteScore

31.40

自引率

1.10%

发文量

312

审稿时长

2 months

期刊介绍： Accounts of Chemical Research presents short, concise and critical articles offering easy-to-read overviews of basic research and applications in all areas of chemistry and biochemistry. These short reviews focus on research from the author’s own laboratory and are designed to teach the reader about a research project. In addition, Accounts of Chemical Research publishes commentaries that give an informed opinion on a current research problem. Special Issues online are devoted to a single topic of unusual activity and significance. Accounts of Chemical Research replaces the traditional article abstract with an article "Conspectus." These entries synopsize the research affording the reader a closer look at the content and significance of an article. Through this provision of a more detailed description of the article contents, the Conspectus enhances the article's discoverability by search engines and the exposure for the research.