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. 2021 Mar 10;7:620554. doi: 10.3389/fmolb.2020.620554

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Copyright © 2021 Prabantu, Naveenkumar and Srinivasan.

This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.

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Free energy values obtained for three specific proteins that undergo disease-causing mutation. Specific cases where we observe significant network variability have been subject to the analysis of allosteric effects due to mutation. The AlloSigMA server employs the SBSMMA (Guarnera and Berezovsky, 2016) method to generate the response free energies when perturbations (UP mutation) are introduced at known sites of disease-causing mutations. Cartoon of the wildtype coloured according to their free energy values obtained for the cases of (A) Medium-chain specific acyl-CoA dehydrogenase, (C) Porphobilinogen deaminase and (E) Glutamine--tRNA ligase are shown on the left. Their free energy profiles are illustrated graphically with residue index on the x-axis and Δg value on the y-axis in (B), (D) and (F) shown on the right in the same order. The orange square points to the site of mutation.