Computational Modeling of T Cell Hypersensitivity during Coronavirus Infections Leading to Autoimmunity and Lethality

Figure 4

The last frame of the MD simulation for the closed-state SARS-CoV-2 (PDB ID: 6VXX) docked in the receptor CD147 (PDB ID: 3B5H)) at the end of 50 nanoseconds (a) using the initial pose of binding mode 2 found by AutoDock Vina (wide view) and (b, c) using the initial pose of binding mode 2 found by AutoDock Vina (local views) (receptor in cyan, ligand as dark blue sticks, Lys63 and Asp65 residues in magenta, and interactions as yellow dashes). Note that all interactions in Suppl. Table 3 could not be shown due to the 2-dimensional view.

(a)

(b)

(c)