Fig. 5: X-ray crystal structures of SARS-CoV-2 PLpro with quinoline inhibitors.
From: Design of quinoline SARS-CoV-2 papain-like protease inhibitors as oral antiviral drug candidates
Binding of quinoline inhibitors to SARS-CoV-2 PLpro. a–f Interactions of Jun12665 (orange), Jun13306 (yellow), Jun13307 (green), Jun13317 (light blue), Jun13308 (magenta), and Jun13296 (bright orange) with PLpro are conserved (residues within 5 Å of the inhibitor are shown as light brown sticks). Hydrogen bonds are indicated by black dashed lines, van der Waals contacts by red dashed lines, and π–π interactions by light green dashed lines. g The superposition of Jun12665 onto Jun13296 represents the flipped orientation of terminal amide carbonyl groups toward the BL2 groove. h Superposition of Jun13306 (yellow) and Jun13307 (green) containing the R and S pyrrolidine substituents both form similar electrostatic interactions with the Glu167 carboxylate.
