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. 2021 Dec 13;61(12):5906–5922. doi: 10.1021/acs.jcim.1c01061

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© 2021 The Authors. Published by American Chemical Society

Permits non-commercial access and re-use, provided that author attribution and integrity are maintained; but does not permit creation of adaptations or other derivative works (https://creativecommons.org/licenses/by-nc-nd/4.0/).

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Fusion inhibitor predicted ΔG_bind as a function of pH. (A) Superimposed are two recently determined structures of the Spike protein that experimentally characterize pH-mediated conformational changes in structure.⁵⁵ At Site 1, numerous residues (K776 and K947) that participate directly in binding ARB and derivatives are involved in pH-mediated conformational change. (B) Predicted ΔG_bind as a function of pH at Site 1 for 12a, 12f, and 4. To illustrate the trend of ΔG_bind as a function of pH, sigmoidal functions were calculated with the five-parameter logistic equation to best fit the data.