Fig. 7.
Interaction of SARS-CoV-2 3CLpro with compound 1 assessed by NMR spectroscopy. a) The variations in NMR resonance intensities (top) and chemical shift perturbations (CSP) (bottom) induced upon cpd 1 addition are displayed along the main protease sequence. b) The CSPs, shown in (a, bottom), have been color coded (from light yellow to red) and are displayed on the structure of the dimeric 3CLpro, with the two protomers shown in dark grey and white, respectively. The side chains of both catalytic His41 and Cys145 are shown in green. c) Overlaid 2D 1H,15N-TROSY-HSQC spectra acquired on 2H,15N-labelled 3CLpro (100 μM) in the absence (in blue) or in the presence (in red) of cpd 1 (target concentration of 2 mM). The final DMSO‑d6 concentration was 3%. The spectra were acquired at 305 K on a 900 MHz NMR spectrometer.