Department of Structural and Computational Biology, Max F. Perutz Laboratories, University of Vienna, Vienna Biocenter Campus 5, 1030, Vienna, Austria.
Cell Mol Life Sci. 2009 Nov;66(22):3625-39. doi: 10.1007/s00018-009-0117-0. Epub 2009 Aug 19.
The ultimate goal of bioinformatics or computational chemical biology is the sequence-based prediction of protein functionality. However, due to the degeneracy of the primary sequence code there is no unambiguous relationship. The degeneracy can be partly lifted by going to higher levels of abstraction and, for example, incorporating 3D structural information. However, sometimes even at this conceptual level functional ambiguities often remain. Here a novel conceptual framework is described (the protein meta-structure). At this level of abstraction, the protein structure is viewed as an intricate network of interacting residues. This novel conception offers unique possibilities for chemical (molecular) biology, structural genomics and drug discovery. In this review some prototypical applications will be presented that serve to illustrate the potential of the methodology.
生物信息学或计算化学生物学的最终目标是以序列为基础预测蛋白质的功能。然而，由于一级序列密码的简并性，没有明确的关系。这种简并性可以通过提高抽象层次来部分消除，例如，结合 3D 结构信息。然而，即使在这个概念层面上，功能上的歧义仍然经常存在。这里描述了一个新的概念框架（蛋白质元结构）。在这个抽象层次上，蛋白质结构被看作是一个相互作用的残基的复杂网络。这种新的概念为化学生物学、结构基因组学和药物发现提供了独特的可能性。在这篇综述中，将介绍一些典型的应用，以说明该方法的潜力。
