The BMRB as an evolving resource for biomolecular structure-function research

项目摘要/摘要 生物磁力资源银行(BMRB)是唯一的全球资源，提供免费访问的财富 从核磁共振(核磁共振)光谱学获得的生物分子信息。这些核磁共振 实验数据是许多蛋白质和核的三维结构和构象的基础 并提供了对其动力学、化学性质和分子相互作用的重要见解。BMRB 维护开放的体系结构和定义灵活的数据模型，使快速响应成为可能 数据交换标准的变化和核磁共振技术的稳步发展(种类更多 存档数据和日益详细的关联元数据)。在BMRB归档的数据包括主数据集 (时间域数据)在定义的条件下获取并导出结果，例如化学位移、峰 强度、标量耦合、偶极耦合、松弛速率和交叉松弛。这些参数提供 有关分子性质的信息，如构象、动力学、配体相互作用、pKa值和 氢交换率。BMRB将这些核磁共振数据集成到一个统一的、全球的大分子结构中 面向广大科学界的通用实用程序数据库。可用数据的数量和多样性不断增长 来自BMRB的是催化变革性的科学应用，例如确定蛋白质结构 以及直接来自化学位移的动力学。BMRB及其合作者开发改进的软件工具 将核磁共振数据的检索、分析和显示集成到分子结构和 构象。作为世界蛋白质数据库(WWPDB)的成员，BMRB与三者有着密切的联系 WWPDB的其他合作伙伴：结构生物信息学研究合作实验室(RCSB)、蛋白质数据库 欧洲蛋白质数据库(PDBe)和日本蛋白质数据库(PDBj)。BMRB在WWPDB中的作用是制定标准 用于核磁共振数据类型，并开发数据存储和验证软件。申请的资金将使 BMRB(1)扩大生物分子核磁共振数据的多样性和覆盖面，以回应社区 需要，(2)核实、重新格式化、存档和分发以电子方式提交的新数据，(3)维护 与生物分子核磁共振数据的用户和创建者进行富有成效的对话，(4)维护和加强BMRB的 在WWPDB中的作用，(5)与专门处理相关信息的数据库合作，以便将有用的链接 创建，以及(6)与利用生物分子核磁共振的新软件和算法的开发者互动 数据。

PROJECT SUMMARY/ABSTRACT The BioMagResBank (BMRB) is the unique worldwide resource that provides free access to the wealth of information on biomolecules derived from nuclear magnetic resonance (NMR) spectroscopy. These NMR experimental data underlie the three-dimensional structures and conformations of many proteins and nucleic acids and provide important insights into their dynamics, chemical properties, and molecular interactions. BMRB maintains an open architecture and a defined and flexible data model that makes it possible to respond rapidly to changes in standards for data exchange and to the steady advances in NMR technology (greater variety of archived data and increasingly detailed associated metadata). Data archived at BMRB include primary data sets (time-domain data) acquired under defined conditions and derived results, such as chemical shifts, peak intensities, scalar couplings, dipolar couplings, relaxation rates, and cross relaxations. These parameters provide information on molecular properties such as conformation, dynamics, ligand interactions, pKa values, and hydrogen exchange rates. BMRB integrates these NMR data into a unified, global, macromolecular structure database of general utility to the broad scientific community. The growing volume and diversity of data available from BMRB are catalyzing transformative scientific applications, such as the determination of protein structure and dynamics directly from chemical shifts. BMRB and its collaborators develop improved software tools for integrating the retrieval, analysis, and display of NMR data in the context of molecular structure and conformation. As a member of the World Wide Protein Data Bank (wwPDB), BMRB has close ties with the three other wwPDB partners: the Research Collaboratory for Structural Bioinformatics (RCSB), the Protein Data Bank in Europe (PDBe), and the Protein Data Bank of Japan (PDBj). In its role in the wwPDB BMRB sets standards for NMR data types and develops software for data deposition and validation. The funds requested will enable BMRB (1) to expand the diversity and level of coverage of biomolecular NMR data in response to community needs, (2) to verify, reformat, archive, and distribute new data submitted electronically, (3) to maintain a productive dialogue with users and creators of biomolecular NMR data, (4) to maintain and strengthen BMRB's role in the wwPDB, (5) to collaborate with databanks specializing in related information so that useful links are created, and (6) to interact with developers of new software and algorithms that make use of biomolecular NMR data.