PROTEIN DATA BANK BIOMEDICAL COMMUNITY SERVICES

这个子项目是许多研究子项目中利用 资源由NIH/NCRR资助的中心拨款提供。子项目和 调查员(PI)可能从NIH的另一个来源获得了主要资金， 并因此可以在其他清晰的条目中表示。列出的机构是 该中心不一定是调查人员的机构。 (A)目标 RCSB蛋白质数据库(PDB)是三维大分子结构数据的国际储存库(Berman等人，2000年)。RCSB团队由海伦·伯曼教授指导，目前正在申请新的五年拨款，以运营PDB。这一合作项目将协同每个项目更新中提出的活动。因此，这两个项目将比其他情况下更强大，对用户社区更有价值。这一协同努力为每种资源设定了以下目标： 对于PDB： NBCR将提供一种工具来分发和使用由PDB生成并作为Web服务提供的蛋白质功能站点搜索信息。搜寻地点的方法仍有待决定，并会由临时局在更新的早期阶段进行评估。其目的是提供类似结合位点的细节，这些结合位点对从进化关系到药物发现的各种研究都有影响。 NBCR将提供一个分布式环境来支持与三维结构比较相关的数据计算。PDB更新要求这些数据最初由FatCat方法(Ye和Godzik 2004)计算，该方法提供了蛋白质灵活性。稍后将对其他方法进行评估。无论哪种情况，计算所有蛋白质的结构比较都是一项高性能的任务，可以从NBCR基础设施中受益。 对于NBCR： PDB将为以下服务提供较高的可见性和受众： 通过NBCR中间件将结构比对结果和其他数据传递给应用程序。 为网格服务提供试验床。 NBCR提供的静电数据将作为PDB服务的一部分(这一规定不在PDB续签申请中，但被认为是一项有用的补充)。

This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. The subproject and investigator (PI) may have received primary funding from another NIH source, and thus could be represented in other CRISP entries. The institution listed is for the Center, which is not necessarily the institution for the investigator. (A) OBJECTIVES The RCSB Protein Data Bank (PDB) is an international repository for three-dimensional macromolecular structure data (Berman et al., 2000). The RCSB team, directed by Prof. Helen Berman, is in the process of applying for a new five-year grant to operate the PDB. This collaborative project will synergize activities proposed in each respective projects renewal. As a result both projects will be stronger and more valuable to a community of users than would otherwise be the case. This synergistic effort has the following goals for each resource: For PDB: + NBCR will provide a vehicle to distribute and use protein functional site search information generated by the PDB and provided as a Web service. The method of site search is yet to be determined and will be evaluated by the PDB in the early stages of the renewal. The intent is to provide details of similar binding sites that have implications for a variety of studies from evolutionary relationships to drug discovery. + NBCR will provide a distributed environment to support the computation of data associated with 3-dimensional structure comparison. The PDB renewal calls for these data initially being calculated by the FatCat method (Ye and Godzik 2004) that provides for protein flexibility. Later other methods will be evaluated. In either case computation of an all-by-all protein structure comparison is a high performance task that can benefit from the NBCR infrastructure. For NBCR: PDB will provide high visibility and audience for services that include: + Passing the results of structure comparisons and other data to applications through NBCR middleware. + Provision of a testbed for grid services. + Provision by NBCR of electrostatic data to be included as part of PDB services (this provision was not in the PDB renewal application but is deemed a useful addition).