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Figure 8
Reshaping of the S1 and S2′ subsites. Molecular-dynamics modeling of the hypothetical interaction of new-inactive Mpro with substrates is shown. Top, putative interaction with the 11-mer pseudo-substrate peptide from PDB entry 2q6g: (a) new-inactive Mpro, (b) SARS-CoV Mpro from PDB entry 2q6g. Bottom, putative interaction with the acyl-intermediate of the Mpro C-terminal autoprocessing site: (c) new-inactive Mpro, (d) Mpro in PDB entry 7khp. As a result of the rearrangement of the oxyanion loop, a new cavity near the S2′ site, labeled `NEW', is formed.

Journal logoSTRUCTURAL
ISSN: 2059-7983
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