FIGURE 1.

Cartoon representation of the entire CoV2 PLpro structure and close-ups of regions important to ligand binding. (A) PLpro with the four domains and other major regions indicated as follows: fingers, orange; palm, green (BL2 loop, yellow); thumb, blue; UBL, magenta; SUb1 and SUb2, yellow and green circles, respectively. The putative 3k binding site is shown as a gray surface and the active site as a teal surface. 6MP was docked to the putative 3k site and active site. (B) Important binding site residues. (C) 3k (light gray) engaging in hydrogen bonds with D164 and Y268, and the important BL2 loop-stabilizing hydrogen bond between Y264 and N267.