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. Author manuscript; available in PMC: 2023 Sep 19.
Published in final edited form as: J Med Chem. 2021 Sep 16;64(19):14702–14714. doi: 10.1021/acs.jmedchem.1c01214

Figure 4.

Figure 4.

X-ray structure of SARS-CoV-2 3CLpro bound with compound 2 at 1.65 Å. Polder electron density omit maps (mFobs – DFmodel) surrounding compound 2 and Cys145. Electron density is contoured at 3.5σ. (+) density is colored pink and (−) density is colored green. Final Rwork =16.7% and Rfree = 18.9%. The thioester bond between Cys145 and compound 2 is clearly visible. (PDB code:7RBZ)