Figure 5.

The X-ray crystal structure of SARS-CoV-2 M^pro and 5h (2) 7JKV

(A) The two protomers of SARS-CoV-2 M^pro are shown in black and gray surface presentations, and 5h (2) is shown in cyan sticks and mesh (PDB: 7JKV).¹⁹ Hydrogen, nitrogen, oxygen, and sulfur atoms are shown in gray, blue, red, and yellow, respectively.

(B and C) The binding pocket of M^pro, which interacts with 5h (2), is shown. The benzothiazole moiety at the P1′ site is shown in the center (B). The 4-methoxyindole moiety at the P3 site, which is surrounded by hydrophobic residues, is shown in the center (C).