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

BMRB 作为生物分子结构功能研究的不断发展的资源

• 批准号: 10220987
• 负责人: JEFFREY C HOCH
• 金额: $ 84.78万
• 依托单位: UNIVERSITY OF CONNECTICUT SCH OF MED/DNT
• 依托单位国家: 美国
• 财政年份: 2014
• 资助国家: 美国
• 起止时间: 2014-05-15 至 2023-03-31
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/10220987
• 关键词: Advisory Committees; Algorithmic Software; Architecture; Archives; Area; Benchmarking; Binding; Bioinformatics; Biological; Biological Markers; Biomedical Research; Biomolecular Nuclear Magnetic Resonance; Charge; Chemicals; China; Collection; Communities; Country; Data; Data Reporting; Data Set; Databases; Deposition; Development; Disease; Educational workshop; Ensure; Europe; Frequencies; Funding; Future; Harvest; Hybrids; Hydrogen; Infrastructure; Japan; Journals; Knowledge; Ligands; Link; Literature; Magnetic Resonance; Magnetic Resonance Spectroscopy; Medical; Membrane Proteins; Metabolic Pathway; Metadata; Methods; Modeling; Molecular; Molecular Conformation; Molecular Structure; NMR Spectroscopy; Names; Natural Products; Nuclear Magnetic Resonance; Nucleic Acids; Pharmaceutical Preparations; Property; Protein Dynamics; Proteins; RNA; Relaxation; Reproducibility; Research; Research Activity; Research Personnel; Research Support; Resources; Retrieval; Role; Services; Software Tools; Structure; System; Systems Biology; Systems Development; Technology; Therapeutic; Time; Validation; Work; archive data; archived data; biological systems; biophysical techniques; chemical property; collaboratory; data archive; data dictionary; data exchange; data format; data modeling; data repository; data standards; data submission; data tools; database structure; diverse data; experimental study; flexibility; improved; insight; interoperability; meetings; member; metabolomics; novel; nucleic acid structure; protein data bank; protein structure; response; small molecule; software development; solid state nuclear magnetic resonance; spectroscopic survey; symposium; three dimensional structure; tool; web site

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.

项目总结/摘要 BioMagResBank（BMRB）是唯一的全球资源，提供免费访问的财富， 来自核磁共振（NMR）光谱的生物分子信息。这些NMR 实验数据是许多蛋白质和核酸的三维结构和构象的基础 酸，并提供了重要的见解，他们的动力学，化学性质和分子相互作用。BMRB 保持开放的体系结构和定义明确的灵活数据模型，使快速响应成为可能 数据交换标准的变化和NMR技术的稳步发展（更多种类的 存档数据和越来越详细的相关元数据）。在BMRB存档的数据包括主要数据集 在规定条件下获得的（时域数据）和导出的结果，如化学位移、峰 强度、标量耦合、偶极耦合、弛豫速率和交叉弛豫。这些参数提供 分子性质信息，如构象、动力学、配体相互作用、pKa值，以及 氢交换率BMRB将这些NMR数据整合到一个统一的、全局的大分子结构中 数据库的一般效用，以广泛的科学界。现有数据的数量和多样性不断增加 正在催化变革性的科学应用，例如确定蛋白质结构 和动力学直接来自化学位移。BMRB及其合作者开发了改进的软件工具， 在分子结构的背景下整合NMR数据的检索、分析和显示， 构象作为世界蛋白质数据库（wwPDB）的成员，BMRB与这三家有着密切的联系。 其他wwPDB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 为NMR数据类型和开发软件的数据存储和验证。申请的资金将使 BMRB（1）扩大生物分子NMR数据的多样性和覆盖范围，以应对社区 需要，（2）验证，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NMR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中的角色，（5）与专门从事相关信息的数据库合作，以便 创建，（6）与利用生物分子NMR的新软件和算法的开发人员互动 数据