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首页> 外文期刊>Proceedings of the National Academy of Sciences of the United States of America >Statistical coil model of the unfolded state: Resolving the reconciliation problem
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Statistical coil model of the unfolded state: Resolving the reconciliation problem

机译：展开状态的统计线圈模型：解决对帐问题

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摘要

An unfolded state ensemble is generated by using a self-avoiding statistical coil model that is based on backbone conformational frequencies in a coil library, a subset of the Protein Data Bank. The model reproduces two apparently contradicting behaviors observed in the chemically denatured state for a variety of proteins, random coil scaling of the radius of gyration and the presence of significant amounts of local backbone structure (NMR residual dipolar couplings). The most stretched members of our unfolded ensemble dominate the residual dipolar coupling signal, whereas the uniformity of the sign of the couplings follows from the preponderance of polyproline II and beta conformers in the coil library. Agreement with the NMR data substantially improves when the backbone conformational preferences include correlations arising. from the chemical and conformational identity of neighboring residues. Although the unfolded ensembles match the experimental observables, they do not display evidence of native-like topology. By providing an accurate representation of the unfolded state, our statistical coil model can be used to improve thermodynamic and kinetic modeling of protein folding.
机译：通过使用基于线圈文库（蛋白质数据库的子集）中主链构象频率的自我规避统计线圈模型，生成展开状态集合。该模型再现了在两种蛋白质的化学变性状态下观察到的两个明显矛盾的行为，即旋转半径的无规卷曲和存在大量的局部骨架结构（NMR残留偶极偶合）。展开的整体中伸展最强的成员主导着剩余的偶极耦合信号，而耦合符号的均匀性则来自线圈库中的聚脯氨酸II和β构象异构体。当主链构象偏好包括相关性时，与NMR数据的一致性大大改善。从邻近残基的化学和构象身份出发。尽管展开的合奏与实验可观察到的匹配，但它们没有显示出类似自然拓扑的证据。通过提供展开状态的准确表示，我们的统计线圈模型可用于改善蛋白质折叠的热力学和动力学模型。

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