FRANKFURT. Since 1995, researchers around the world have been collecting NMR data on biomolecules – proteins, RNA, and DNA –in the Biological Magnetic Resonance Data Bank (BMRB) in the United States. These data provide information about the atomic-resolution, three-dimensional structures of biomolecules and their interactions with other molecules. For example, they can reveal how RNA binds to a specific protein. In addition to addressing fundamental scientific questions, often concerning the functions and dynamic behavior of proteins, researchers determine NMR structural data to investigate and predict, for example, how medical compounds bind to biomolecules. Today, the BMRB contains around 15,600 entries for proteins and peptides and several hundred entries for RNA and DNA. Corresponding three-dimensional biomolecular structures are available for approximately 8,500 of these entries.

For many years, an increasing proportion of these NMR data has originated from Asian and European countries. As a result, the Biological Magnetic Resonance Data Bank Japan (BMRBj) was established in 2021, and now the European BMRBe is intended to support the collection and storage of these data. Now, the Biomolecular Magnetic Resonance Center (BMRZ) at Goethe University, supported by the Center for Scientific Computing, is building this database, with financial support from the German Research Foundation.

Project leader Professor Harald Schwalbe, a member of the BMRZ Board of Directors and Director of the European structural biology research infrastructure network Instruct-ERIC, explains: "We will develop software that will enable NMR data to be transferred directly from experiments conducted on NMR spectrometers anywhere in Europe into the database, while also assisting us in validating the data and identifying potential errors."

The volume of data generated by NMR experiments is comparatively small. The U.S. BMRB records an annual increase of only about one terabyte of data—a quantity that can easily be stored on a standard personal computer.

In the future, however, the European BMRBe will not only contain the same data as its U.S. counterpart but will also include additional information, as Schwalbe explains: "Beyond structural data, we will also record the reactivity of biomolecules – for example, whether a protein A is inhibited more effectively by compound B or compound C." According to the structural biologist, this information plays an important role in pharmaceutical research: "Artificial intelligence applications are becoming increasingly important in medical drug development as well as in the analysis of metabolic products – metabolomics. The BMRBe will provide a database of very carefully curated data that can be used to develop and train such AI systems."

Background information:
Inauguration of ultra-high field spectrometer at Goethe University
https://aktuelles.uni-frankfurt.de/english/ultra-high-field-spectrometer-newly-developed-device-for-cutting-edge-research-inaugurated-at-goethe-university-frankfurt

Germany joins Instruct-ERIC
https://www.uni-frankfurt.de/179149109/Instruct_DE_Strengthens_Europe_s_Structural_Biology_Research_Infrastructure