Fig. 1: The crystal structure of SARS-CoV-2 Mpro in complex with N3.
From: Structure of Mpro from SARS-CoV-2 and discovery of its inhibitors
a, Cartoon representation of one protomer of the dimeric Mpro–inhibitor complex. b, Surface representation of the homodimer of Mpro. Protomer A is in blue, protomer B is in salmon, N3 is presented as green sticks. c, An enlarged view of the substrate-binding pocket. The key residues that form the binding pocket are shown in sticks; the two water molecules (W1 and W2) are shown as red spheres. The P1, P1′, P2, P3, P4 and P5 sites of N3 are indicated. Hydrogen bonds that help to lock the inhibitor are shown in black dashed lines. The 2Fo − Fc density map contoured at 1.2σ is shown around N3 molecule (blue mesh), C145 of protomer A (yellow mesh) and the two waters (blue mesh). d, The C–S covalent bond.
