DSSPcont：蛋白质的连续二级结构分配
DSSPcont: Continuous secondary structure assignments for proteins.
作者信息
Carter Phil, Andersen Claus A F, Rost Burkhard
机构信息
CUBIC, Department of Biochemistry and Molecular Biophysics, Columbia University, 650 West 168th Street BB217, New York, NY 10032, USA.
出版信息
Nucleic Acids Res. 2003 Jul 1;31(13):3293-5. doi: 10.1093/nar/gkg626.
The DSSP program automatically assigns the secondary structure for each residue from the three-dimensional co-ordinates of a protein structure to one of eight states. However, discrete assignments are incomplete in that they cannot capture the continuum of thermal fluctuations. Therefore, DSSPcont (http://cubic.bioc.columbia.edu/services/DSSPcont) introduces a continuous assignment of secondary structure that replaces 'static' by 'dynamic' states. Technically, the continuum results from calculating weighted averages over 10 discrete DSSP assignments with different hydrogen bond thresholds. A DSSPcont assignment for a particular residue is a percentage likelihood of eight secondary structure states, derived from a weighted average of the ten DSSP assignments. The continuous assignments have two important features: (i) they reflect the structural variations due to thermal fluctuations as detected by NMR spectroscopy; and (ii) they reproduce the structural variation between many NMR models from one single model. Therefore, functionally important variation can be extracted from a single X-ray structure using the continuous assignment procedure.
DSSP程序会根据蛋白质结构的三维坐标，自动将每个残基的二级结构指定为八种状态之一。然而，离散的指定并不完整，因为它们无法捕捉热波动的连续性。因此，DSSPcont（http://cubic.bioc.columbia.edu/services/DSSPcont）引入了二级结构的连续指定，用“动态”状态取代了“静态”状态。从技术上讲，这种连续性是通过对具有不同氢键阈值的10个离散DSSP指定计算加权平均值得到的。特定残基的DSSPcont指定是八种二级结构状态的百分比可能性，它源自十个DSSP指定的加权平均值。连续指定有两个重要特征：（i）它们反映了核磁共振光谱检测到的热波动引起的结构变化；（ii）它们从单个模型中重现了许多核磁共振模型之间的结构变化。因此，使用连续指定程序可以从单个X射线结构中提取功能上重要的变化。
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