A Database of Protein Topographic Surfaces from Computational Geometry

计算几何的蛋白质形貌表面数据库

• 批准号: 0078270
• 负责人: Jie Liang
• 金额: $ 39.04万
• 依托单位: University of Illinois at Chicago
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2000
• 资助国家: 美国
• 起止时间: 2000-10-01 至 2003-09-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0078270&HistoricalAwards=false
• 关键词: Database; Protein; Topographic; Surfaces; Computational

The objectives of this proposal are to develop informatics tools to characterize the voids, pockets and tunnels that characterize protein surfaces and to construct a database of protein surface maps. The topographic of the protein helps to define the binding regions essential for the protein's functions. Understanding protein surface properties is basic to understanding interactions with other proteins as well as other small ligands. Such information may provide a way to identify active sites. The tools generate not only the maps of the surface, with area and volume measurement, but also measure the accessibility of binding pockets from the outside of the molecule and the texture of the surfaces. The description can be computed also at different levels of resolution. This research has the potential for linking structure with function by providing information about the possible sites of interaction between and among molecules. In addition, the work will provide an educational resource for understanding protein geometry.

该提案的目标是开发信息学工具，以表征蛋白质表面的空隙、口袋和隧道，并构建蛋白质表面图谱数据库。 蛋白质的拓扑结构有助于确定蛋白质功能所必需的结合区域。 了解蛋白质表面性质是了解与其他蛋白质以及其他小配体相互作用的基础。 这些信息可以提供一种识别活性位点的方法。 这些工具不仅可以生成表面的地图，测量面积和体积，还可以测量分子外部结合口袋的可及性和表面的纹理。 描述也可以在不同的分辨率水平下计算。这项研究有可能通过提供有关分子之间相互作用的可能位点的信息，将结构与功能联系起来。 此外，这项工作将为理解蛋白质几何结构提供教育资源。