Tan, Z. W., Tee, W.-V., Guarnera, E., & Berezovsky, I. N. (2022). AlloMAPS 2: allosteric fingerprints of the AlphaFold and Pfam-trRosetta predicted structures for engineering and design. Nucleic Acids Research, 51(D1), D345–D351. https://doi.org/10.1093/nar/gkac828
Abstract:
AlloMAPS 2 is an update of the Allosteric Mutation Analysis and Polymorphism of Signalling database, which contains data on allosteric communication obtained for predicted structures in the AlphaFold database (AFDB) and trRosetta-predicted Pfam domains. The data update contains Allosteric Signalling Maps (ASMs) and Allosteric Probing Maps (APMs) quantifying allosteric effects of mutations and of small probe binding, respectively. To ensure quality of the ASMs and APMs, we performed careful and accurate selection of protein sets containing high-quality predicted structures in both databases for each organism/structure, and the data is available for browsing and download. The data for remaining structures are available for download and should be used at user's discretion and responsibility. We believe these massive data can facilitate both diagnostics and drug design within the precision medicine paradigm. Specifically, it can be instrumental in the analysis of allosteric effects of pathological and rescue mutations, providing starting points for fragment-based design of allosteric effectors. The exhaustive character of allosteric signalling and probing fingerprints will be also useful in future developments of corresponding machine learning applications. The database is freely available at: http://allomaps.bii.a-star.edu.sg.
License type:
Attribution 4.0 International (CC BY 4.0)
Funding Info:
This research / project is supported by the Agency for Science, Technology, and Research (A*STAR) - Career Development Fund
Grant Reference no. : C210812031
Description:
This is a pre-copyedited, author-produced version of an article accepted for publication in Nucleic Acids Research following peer review. The version of record Tan, Z. W., Tee, W.-V., Guarnera, E., & Berezovsky, I. N. (2022). AlloMAPS 2: allosteric fingerprints of the AlphaFold and Pfam-trRosetta predicted structures for engineering and design. Nucleic Acids Research, 51(D1), D345–D351is available online at: https://doi.org/10.1093/nar/gkac828