特罗I C-终端域的构造和动力学:结合单分子和计算方法来处理无序的蛋白质区域
Lauren Ann Metskas1, Elizabeth Rhoades1
1Department of Molecular Biophysics and Biochemistry, ‡Department of Physics, and §Integrated Graduate Program in Physical and Engineering Biology, Yale University , New Haven, Connecticut 06520, United States.
Journal of the American Chemical Society
|September 2, 2015
概括
单分子弗斯特共振能量转移 (smFRET) 和模拟揭示了热I的动态性质
科学领域:
- 结构生物学
- 生物物理
- 计算生物学
背景情况:
- 单分子振能量转移 (smFRET) 对于研究动态生物分子至关重要.
- 通过将smFRET与计算方法相结合,可以提高结构生物学的洞察力.
- 心脏素I子单元的C终端域 (TnIC) 本质上是无序的,其结构仍在争论中.
研究的目的:
- 使用smFRET确定本质上无序的TnIC中的对距离.
- 通过分子动力学模拟来评估TnIC的相互矛盾的已公布结构.
- 为无序蛋白质整合实验和计算方法提供框架.
主要方法:
- 使用smFRET测量TnIC中的六对距离.
- 使用基于现有的TnIC结构的分子动力学模拟.
- 根据smFRET数据验证模拟,并使用蒙特卡洛模拟来分析对应物.
主要成果:
- 模拟显示了对距离的广泛波动,与smFRET的平均值一致.
- TnIC的低能度对象多样化,采样集群与已公布的模型相匹配.
- 相互冲突的结构代表了局部最小值的稳定,
结论:
- 冲突的TnIC模型是动态区域内的稳定局部最小值.
- 光谱测量与包括多个拟议结构的群体一致.
- 综合计算和实验方法提供了对无序蛋白质动态的洞察力.
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