Figure 6.

Remdesivir elongation along RdRp’s exit channel

(A and B) Alchemically slided remdesivir along the i+2 to i+5 positions of the nascent RNA strand (A) and its associated free energies (B). In the i+4 position, remdesivir is energetically preferred with respect to neighboring positions.

(C) Insight displaying a stabilizing interaction between Ser861 and remdesivir is shown. Alchemically mutated adenines to remdesvir molecules are depicted in cyan, and the two Mg2+ cations of the active site are depicted as pink balls. The Ser861 residue, which is hypothesized to be involved in a steric clash, is shown.