Gold N D, Deville K, Jackson R M
Institute of Molecular and Cellular Biology, Faculty of Biological Sciences, University of Leeds, Leeds LS2 9JT, UK.
Biochem Soc Trans. 2007 Jun;35(Pt 3):561-5. doi: 10.1042/BST0350561.
The rapid expansion of structural information for protein ligand-binding sites is potentially an important source of information in structure-based drug design and in understanding ligand cross-reactivity and toxicity. We have developed SitesBase, a comprehensive database of ligand-binding sites extracted automatically from the Macromolecular Structure Database. SitesBase is an easily accessible database which is simple to use and holds pre-calculated information about structural similarities between known ligand-binding sites. These similarities are presented to the wider community enabling binding-site comparisons for therapeutically interesting protein families, such as the proteases and for new proteins to enable the discovery of interesting new structure-function relationships. The database is available from http://www.modelling.leeds.ac.uk/sb/.
蛋白质配体结合位点结构信息的迅速扩充，在基于结构的药物设计以及理解配体交叉反应性和毒性方面，可能是一个重要的信息来源。我们开发了SitesBase，这是一个从大分子结构数据库中自动提取的配体结合位点综合数据库。SitesBase是一个易于访问的数据库，使用简单，并保存了关于已知配体结合位点之间结构相似性的预先计算信息。这些相似性呈现给更广泛的群体，以便对治疗上感兴趣的蛋白质家族（如蛋白酶）进行结合位点比较，并用于新蛋白质，从而发现有趣的新结构-功能关系。该数据库可从http://www.modelling.leeds.ac.uk/sb/获取。
