Figure 5: Binding interactions of lead compounds and fragments against SARS-CoV-2 nsp3-mac1.

Crystal structures of (A) ASAP-0011198 (PDB ID 7H1D), (B) ASAP-0011446 (PDB ID 7H0D) and (C) ASAP-0011184 (PDB ID 7GZZ) bound to the ADPr-binding site of nsp3-mac1 and selected fragments (D) ZINC000263392672 (PDB ID 5RSG), (E) ZINC000089254160_N3 (PDB ID 5RSJ) and (F) Z26781964 (PDB 5ST2) that were used as inspiration for the lead compounds. Dashes depict polar (black), aromatic (green), and hydrophobic (orange) interactions between ligands and nsp3-mac1. 2Fo-Fc map (σ=1.0) is displayed as blue mesh around the lead compounds. (G) Analysis of interactions by all fragment hits found in the crystallographic fragment screen against nsp3-mac1 (13).