一个本质上混乱的分类区域的混乱到秩序的过渡,通过多层次增强采样揭示了这种情况
Kei Moritsugu1, Tohru Terada, Akinori Kidera
1Research Program for Computational Science, RIKEN, 2-1 Hirosawa, Wako, Saitama 351-0198, Japan. moritsuguk@riken.jp
Journal of the American Chemical Society
|April 4, 2012
概括
排序酶蛋白中的内在无序区域在和结合时经历顺序过渡. 这些转换对于排序酶功能至关重要,当两种连接体都存在时,可以观察到合作效应.
科学领域:
- 结构生物学 结构生物学
- 生物化学 生物化学
- 计算生物学 计算生物学
背景情况:
- 内在无序的蛋白质 (IDP) 和区域 (IDR) 对于分子识别和信号发送至关重要,因为它们的动态构造变化.
- 细菌转酶的sortase具有无序循环,在信号和离子结合时过渡到有序状态.
研究的目的:
- 调查和/或结合如何影响类型酶的构成组合.
- 通过计算模拟来阐明索尔塔酶的全性机制.
主要方法:
- 使用多尺度增强采样 (MSES) 模拟来进行排序的全原子构造组合计算.
- 对四种结合状态进行模拟:无连接体,结,结和双结.
- 采用100 ns的MSES模拟与20个复制品 (共2μs) 用于无带类酶分析.
主要成果:
- 无带类酶在其无序和动态循环中表现出显著的灵活性,偏爱无序循环的N终端部分.
- 和结合诱导了分别在无序循环的N端和C端部分独立的混乱到秩序的过渡.
- 当和离子都与sortase结合时,观察到结合的合作稳定.
结论:
- 这项研究揭示了和离子在调节索尔塔的无序循环构造中的独特和合作作用.
- 这些发现提供了通过连接体诱导的构造变化对索尔塔酶活性的全调节的见解.
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