FIG 2.

Change in sidechain conformation after conducting induced-fit docking of compounds MU-UNMC-1 and MU-UNMC-2. Only sidechains that have significant change upon IFD are shown. (A) Change in conformational change upon docking of MU-UNMC-1. Yellow carbons represent the conformation of S-RBD sidechains before IFD, whereas cyan carbon correspond to the sidechain conformation of S-RBD after IFD. (B) Mode of MU-UNMC-1 binding before (teal carbons) and after IFD (magenta carbons). (C) Change in conformational change upon docking of MU-UNMC-2. Yellow carbons represent the conformation of S-RBD sidechains before IFD, whereas cyan carbon correspond to sidechain conformation of S-RBD after IFD. (D) Mode of MU-UNMC-2 binding before (teal carbons) and after IFD (magenta carbons). Blue = nitrogen, oxygen = red, orange = sulfur, cyan = fluorine.