脊柱水化决定了氨基酸残留物的折叠特征
Olivier Bignucolo1, Hoi Tik Alvin Leung1, Stephan Grzesiek1
1†SIB Swiss Institute of Bioinformatics and ‡Biozentrum, University of Basel, Klingelbergstrasse 50/70, CH-4056 Basel, Switzerland.
Journal of the American Chemical Society
|March 21, 2015
概括
酸中的芳香氨基酸可以通过创建螺旋转来启动蛋白质折叠. 这是由于体积大大的侧链周围的水分减少,促进内部键和稳定蛋白质结构.
科学领域:
- 生物化学 生物化学
- 结构生物学 结构生物学
- 计算化学计算化学
背景情况:
- 蛋白序列和3D结构之间的关系是分子生物学的一个基本挑战.
- 芳香氨基酸参与稳定蛋白质结构,但确切的机制尚不清楚.
研究的目的:
- 为了研究芳香氨基酸侧链在蛋白质折叠启动中的作用.
- 为了阐明背后的驱动力,脊柱形状的变化.
主要方法:
- 分子动力学 (MD) 模拟的比较分析.
- 核磁共振 (NMR) 剩余二极合 (RDC) 的测量.
- 研究了具有不同氨基酸替代的 (Gly,Ile,Tyr,Trp).
主要成果:
- NMR RDC 数据表明,具有芳香替代物的酸中存在骨干扭曲.
- MD模拟显示了螺旋转形状的内部键形成.
- 重现实验RDC值需要对这些内部键进行建模.
结论:
- 由内部键稳定螺旋转的形成,对于重现实验数据至关重要.
- 在重的芳香侧链周围缺乏水分,作为核化部位,驱动螺旋转的形成并启动折叠.
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