Reconstruction of protein structures from a vectorial representation
Reconstruction of protein structures from a vectorial representation
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DOI：
10.1103/physrevlett.92.218101
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发表时间：
2004-05-28
影响因子：
8.6
通讯作者：
Vendruscolo, M
中科院分区：
文献类型：
--
作者：
Porto, M;Bastolla, U;Vendruscolo, M
我们表明，接触地图的天然结构的球状蛋白质，可以重建从接触地图的主特征向量的唯一知识，并为此目的提出了一个精确的算法。我们的算法产生了一个唯一的接触地图的所有221个球状结构的PDBselect25的长度N小于或等于120。我们还表明，重建的接触地图允许反过来准确重建的三维结构。这些结果表明，由接触图的主特征向量提供的约化向量表示等价于蛋白质结构本身。这种表示法有望为蛋白质结构比较和比对的生物信息学算法提供一个有用的工具，也是蛋白质结构预测的一个有前途的中间步骤。
We show that the contact map of the native structure of globular proteins can be reconstructed starting from the sole knowledge of the contact map's principal eigenvector, and present an exact algorithm for this purpose. Our algorithm yields a unique contact map for all 221 globular structures of PDBselect25 of length Nless than or equal to120. We also show that the reconstructed contact maps allow in turn for the accurate reconstruction of the three-dimensional structure. These results indicate that the reduced vectorial representation provided by the principal eigenvector of the contact map is equivalent to the protein structure itself. This representation is expected to provide a useful tool in bioinformatics algorithms for protein structure comparison and alignment, as well as a promising intermediate step towards protein structure prediction.