CONFORMATION ANALYSIS OF PROTEIN STRUCTURE AND FUNCTION

描述：CARB和TIGR的这个联合计算项目具有 三个目的：1)通过以下手段初步研究基因的功能 进化关系的序列和数据库搜索。已建立 序列搜索方法，以及更高级的技术，包括 隐马尔可夫模型和线程，将被使用。2)分析了 从实验中推导出的结构来推断功能。新产品的折叠层 构造将与已知的褶皱及其功能进行比较。这个 酶的催化活性以及金属结合部位将被 通过与已知三维数据库的比较来识别 图案。配基结合链将通过两个 不同的表面拓扑分析方法，静电势， 并通过对表面进化守恒的研究。 可能的配体将通过使用对接技术来确定 为药物设计而开发，与天然配体的库一起开发。 与其他大分子相互作用的位置将通过以下方式确定 表面成分分析与进化守恒。3) 分发和收集关于每个机构的职能的信息 研究了蛋白质。有关从程序派生的函数的信息将 通过网站迅速提供，研究小组可能会 对特定功能感兴趣的人将与之联系。

DESCRIPTION: This joint computational project between CARB and TIGR has three aims: 1) Initial investigation of the function of genes by means of sequence and database searches of evolutionary relationships. Established sequence search methods, as well as more advanced techniques, including Hidden Markov Models and threading, will be used. 2) Analysis of the experimentally derived structures to deduce function. The folds of new structures will be compared with known folds and their functions. The catalytic sties of enzymes as well as metal binding sites will be identified by comparison with a database of known three-dimensional motifs. Ligand binding sties will be identified with the aid of two different methods of surface topology analysis, electrostatic potentials, and by an examination of evolutionary conservation of the surface. Possible ligands will be identified by the use of docking techniques developed for drug design, together with a library of natural ligands. Sites of interaction with other macromolecules will be identified by analysis of surface composition and evolutionary conservation. 3) Distribution and collection of information about the function of each protein studied. Information about function derived from the program will be made available rapidly via a Web site, and research groups likely to be interested in particular functions will be contacted.