研究実績の概要 |
In the last year of this project, we have been able to incorporate the use of protein structures predicted by AlphaFold2 into our fully automated NMR spectra analysis algorithm ARTINA, which yields peak lists, chemical shift assignments, and three-dimensional protein structures directly from a set of multi-dimensional NMR spectra without any manual work. The AlphaFold2 structures can be used in ARTINA for the structure-based prediction of approximate chemical shifts, as well as for generating the cross peaks that are expected in NOESY-type spectra. We could show that, in these ways, the AlphaFold2 structures improve the quality of the chemical shift assignment. In particular, AlphaFold2 structures allow to obtain reliable assignments also from much smaller sets of input spectra than were used in the absence of input structures. Consequently, NMR measurement times can be significantly reduced and the NMR analysis of proteins becomes more efficient. The ARTINA algorithm has been made available as a webserver, NMRtist (https://nmrtist.org), that allows scientists to obtain assignments and structures of proteins within a few hours of pure computation time rather than weeks or months of manual analysis. We have published the ARTINA algorithm in Nature Communications (2022) and the NMRtist webserver in 2023 in Bioinformatics (2023), and we have prepared a manuscript on the use of ARTINA in conjunction with AlphaFold2 structures that will be submitted soon.
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