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.

Public Health Relevance

The BioMagResBank (BMRB) data repository supports the biomedical research efforts of the world wide biological macromolecular magnetic resonance (MR) community. Magnetic resonance spectroscopy is a key tool used to understand the medical significance of protein and nucleic acid structure, to identify potential drug therapeutics, and to characterize metabolites and disease biomarkers.

Agency
National Institute of Health (NIH)
Institute
National Institute of General Medical Sciences (NIGMS)
Type
Research Project (R01)
Project #
7R01GM109046-07
Application #
10170580
Study Section
Macromolecular Structure and Function D Study Section (MSFD)
Program Officer
Krepkiy, Dmitriy
Project Start
2014-05-15
Project End
2023-03-31
Budget Start
2020-04-01
Budget End
2021-03-31
Support Year
7
Fiscal Year
2020
Total Cost
Indirect Cost
Name
University of Connecticut
Department
Microbiology/Immun/Virology
Type
Schools of Medicine
DUNS #
022254226
City
Farmington
State
CT
Country
United States
Zip Code
06030
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Dashti, Hesam; Westler, William M; Tonelli, Marco et al. (2017) Spin System Modeling of Nuclear Magnetic Resonance Spectra for Applications in Metabolomics and Small Molecule Screening. Anal Chem 89:12201-12208

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