Jambon Martin, Andrieu Olivier, Combet Christophe, Deléage Gilbert, Delfaud François, Geourjon Christophe
Pôle BioInformatique Lyonnais, Institut de Biologie et Chimie des Protéines UMR 5086 CNRS/UCBL, IFR 128, Lyon, France.
Bioinformatics. 2005 Oct 15;21(20):3929-30. doi: 10.1093/bioinformatics/bti645. Epub 2005 Sep 1.
We provide the scientific community with a web server which gives access to SuMo, a bioinformatic system for finding similarities in arbitrary 3D structures or substructures of proteins. SuMo is based on a unique representation of macromolecules using selected triplets of chemical groups having their own geometry and symmetry, regardless of the restrictive notions of main chain and lateral chains of amino acids. The heuristic for extracting similar sites was used to drive two major large-scale approaches. First, searching for ligand binding sites onto a query structure has been made possible by comparing the structure against each of the ligand binding sites found in the Protein Data Bank (PDB). Second, the reciprocal process, i.e. searching for a given 3D site of interest among the structures of the PDB is also possible and helps detect cross-reacting targets in drug design projects.
The web server is freely accessible to academia through http://sumo-pbil.ibcp.fr and full support is available from MEDIT (http://www.medit.fr).
我们为科学界提供了一个网络服务器,可通过该服务器访问SuMo,这是一个用于在蛋白质的任意三维结构或子结构中寻找相似性的生物信息系统。SuMo基于对大分子的独特表示,使用具有自身几何形状和对称性的选定化学基团三联体,而不考虑氨基酸主链和侧链的限制概念。用于提取相似位点的启发式方法被用于推动两种主要的大规模方法。首先,通过将查询结构与蛋白质数据库(PDB)中找到的每个配体结合位点进行比较,使得在查询结构上搜索配体结合位点成为可能。其次,反向过程,即在PDB的结构中搜索给定的感兴趣三维位点也是可能的,并且有助于在药物设计项目中检测交叉反应靶点。
学术界可通过http://sumo-pbil.ibcp.fr免费访问该网络服务器,并且可从MEDIT(http://www.medit.fr)获得全面支持。