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. 2021 Sep 9;109:108021. doi: 10.1016/j.jmgm.2021.108021

Fig. 5.

Fig. 5

Top: Superimposed complex structures of HCQ, indacaterol, and ZINC28706440 (docked conformation) with Mpro-native (PDB ID: 6YB7). The C11 of HCQ and C22 of indacaterol occupy the W2 location, but C2 and O1 of ZINC28706440 take the W1 and W2 sites, respectively. Bottom: Superposition of the HCQ, indacaterol, and ZINC28706440 bound-MD conformations on 6YB7 crystal structure show the C11 and N2 atom of HCQ grip the W1 and W2 locations, but indacaterol, and ZINC28706440 are remotely occupied without displacing W1 and W2 site.