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首页> 外文期刊>Journal of structural and functional genomics >Complete protein structure determination using backbone residual dipolar couplings and sidechain rotamer prediction
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Complete protein structure determination using backbone residual dipolar couplings and sidechain rotamer prediction

机译：使用骨架残留偶极偶合和侧链旋转异构体预测确定完整的蛋白质结构

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Residual dipolar couplings provide significant structural information for proteins in the solution state, which makes them attractive for the rapid determination of protein structures. While dipolar couplings contain inherent structural ambiguities, these can be reduced via an overlap similarity measure that insists that protein fragments assigned to overlapping regions of the sequence must have self-consistent structures. This allows us to determine a backbone fold (including the correct Cα–Cβ bond orientations) using only residual dipolar coupling data from one ordering medium. The resulting backbone structures are of sufficient quality to allow for modeling of sidechain rotamer states using a rotamer prediction algorithm and a force field employing the Surface Generalized Born continuum solvation model. We demonstrate the applicability of the method using experimental data for ubiquitin. These results illustrate the synergies that are possible between protein structural database and molecular modeling methods and NMR spectroscopy, and we expect that the further development of these methods will lead to the extraction of high resolution structural information from minimal NMR data.
机译：残留偶极偶合为溶液状态下的蛋白质提供了重要的结构信息，这使其对于快速确定蛋白质结构具有吸引力。虽然偶极偶合包含固有的结构歧义性，但可以通过重叠相似性度量来减少这些歧义，该度量要求坚持分配给序列重叠区域的蛋白质片段必须具有自洽结构。这使我们能够仅使用来自一种有序介质的残留偶极耦合数据来确定骨架折叠（包括正确的Cα–Cβ键取向）。所得的骨架结构具有足够的质量，以允许使用旋转异构体预测算法和使用表面广义博恩连续体溶剂化模型的力场对侧链旋转异构体状态进行建模。我们使用泛素的实验数据证明了该方法的适用性。这些结果说明了蛋白质结构数据库与分子建模方法和NMR光谱学之间可能的协同作用，并且我们期望这些方法的进一步发展将导致从最少的NMR数据中提取高分辨率的结构信息。

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