Fig. 3.

The FA site allosterically affects the RBM in the SARS-CoV-2 spike. Average Cα-positional deviation around the first FA site at times 0, 0.1, 1, 3 and 5 ns following LA removal from the FA binding pockets. The Cα deviations between the simulations with and without LA were determined for each residue and averaged over the 90 pairs of simulations (Figs. 2 and S4). The Cα average deviations are mapped onto the structure used as starting point for the LA-bound equilibrium simulations. Both the structure colours, and the cartoon thickness, relate to the average Cα-positional deviation values. The location of the LA binding site is highlighted with grey spheres. The subscript letters in the labels correspond to the monomer ID. This figure shows the response around the first FA binding site, which is formed by monomers A and C. Results for the other sites show similar connections between the FA sites and the RBMs (see Figs. S12-S13 for the responses observed for the other two FA sites).