Continuum secondary structure captures protein flexibility
Continuum secondary structure captures protein flexibility
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DOI：
10.1016/s0969-2126(02)00700-1
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发表时间：
2002-02-01
期刊：
影响因子：
5.7
通讯作者：
Rost, B
中科院分区：
文献类型：
--
作者：
Anderson, CAF;Palmer, AG;Rost, B
DSSP程序将蛋白质二级结构分配给八种状态之一。这种离散分配不能描述连续的热涨落。因此，提出了连续分配。从技术上讲，连续的结果平均超过十个离散的DSSP分配不同的氢键阈值。单个NMR模型的最终连续分配成功地反映了系综中所有NMR模型之间观察到的结构变化。验证NMR模型之间的结构变化与热运动相关;通过连续分配捕获这些变化。由于连续分配从一个单一的模型再现了许多NMR模型之间的结构变化，因此可以从单个X射线结构中提取功能上重要的变化。因此，二级结构的连续分配可能会影响未来的蛋白质结构分析，比较和预测。
The DSSP program assigns protein secondary structure to one of eight states. This discrete assignment cannot describe the continuum of thermal fluctuations. Hence, a continuous assignment is proposed. Technically, the continuum results from averaging over ten discrete DSSP assignments with different hydrogen bond thresholds. The final continuous assignment for a single NMR model successfully reflected the structural variations observed between all NMR models in the ensemble. The structural variations between NMR models were verified to correlate with thermal motion; these variations were captured by the continuous assignments. Because the continuous assignment reproduces the structural variation between many NMR models from one single model, functionally important variation can be extracted from a single X-ray structure. Thus, continuous assignments of secondary structure may affect future protein structure analysis, comparison, and prediction.