Figure 14.
Modes of binding for compounds demonstrating key hydrogen bonding hotspots in the active site of SARS-CoV-2 Mpro (A) JN16 (green) interacting in the S4 hydrogen bonding hotspot; (B) KF08 (pink) hydrogen bonding in hotspots located in the S2 subsite and the active site core; (C) KF03 (salmon) hydrogen bonding in hotspots located in the S1′ subsite and the active site core; (D) KF04 (olive) hydrogen bonding S1 subsite hotspots; (E) EW14 (tan) hydrogen bonding in the hotspots located in the S2 subsite and the S1; (F) HS06 (purple) hydrogen bonding hotspots located in the S1 subsite and the active site core; (G) AMM2 (lime) shown hydrogen bonding in S2 subsite hotspot and the active site core; and (H) AMM4 compounds designed for aliphatic substituent dataset in SARS-CoV-2 Mpro receptor. Hydrogen bonds are indicated by solid yellow lines.