首页> 外文期刊>International Journal of Quantum Chemistry >De Novo Predictions of the Quaternary Structure of Leucine Zippers and Other Coiled Coils
【24h】

De Novo Predictions of the Quaternary Structure of Leucine Zippers and Other Coiled Coils

机译:亮氨酸拉链和其他卷曲线圈的四级结构的De Novo预测

获取原文
获取原文并翻译 | 示例
       

摘要

Coiled coils possess a quaternary structure comprised of the side-by-side arrangement of #alpha#-helices. Due their inherent structural simplicity, they are ideal model systems for both theoretical and experimental studies. Among the coiled coils are the leucine zippers, which play an important role in the activation of DNA transcription. In contrast to the large amount of available experimental data, an overview of which is presented, there are very few theoretical studies. To address this need, the status of existing theoretical approaches to predict coiled coil quaternary structure is described. Furthermore, to treat the conformational equilibria inherent in these systems, an extension of entropy sampling Monte Carlo simulations is developed that can treat multimers. Here, the approach is applied to GCN4 leucine zippers in the context of a reduced protein model. Not only is the native conformation successfully predicted, but the model also reproduces the experimentally observed helix content in the denatured state and the observed two-state thermodynamic behavior. Such two-state behavior arises from the dissociation of highly helical dimeric chains to form monomers of low, isolated chain helix content.
机译:盘绕线圈具有四元结构,该四元结构由#alpha#螺旋的并排排列组成。由于其固有的结构简单性,它们是理论和实验研究的理想模型系统。卷曲的线圈中有亮氨酸拉链,它们在激活DNA转录中起重要作用。与大量可用的实验数据相反(仅提供了概述),很少有理论研究。为了满足这一需求,描述了用于预测线圈四元结构的现有理论方法的现状。此外,为了治疗这些系统中固有的构象平衡,开发了可以处理多聚体的熵采样蒙特卡洛模拟方法的扩展。在此,该方法在蛋白质模型减少的情况下应用于GCN4亮氨酸拉链。不仅可以成功地预测天然构象,而且该模型还可以再现在变性状态下实验观察到的螺旋含量和观察到的两种状态的热力学行为。这种两态行为是由于高螺旋二聚链解离形成低的,分离的链螺旋含量的单体而引起的。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱:kefu@zhangqiaokeyan.com

京公网安备:11010802029741号 ICP备案号:京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有
  • 客服微信

  • 服务号