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Updated: Aug 27, 2025

Application of I TASSER, trRosetta, UCSF Chimera, HADDOCK server, and HEX loria for De Novo and In Silico Design of Proteins
Published on: July 8, 2025
AlloMAPS 2: allosteric fingerprints of the AlphaFold and Pfam-trRosetta predicted structures for engineering and
Zhen Wah Tan1, Wei-Ven Tee1, Enrico Guarnera1
1Bioinformatics Institute (BII), Agency for Science, Technology and Research (A*STAR), 30 Biopolis Street, #07-01, Matrix, 138671, Singapore.
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.
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