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. 2022 Oct 8;15(10):1237. doi: 10.3390/ph15101237

Figure 1.

Figure 1

(a) Surface diagram showing the domains of the HCV NS5B protein [35,36]. (b) Location of the allosteric site II in the thumb domain of the HCV NS5B protein. (c) Binding pose of the drug candidate 3CJ2, with the bromine atom (brown) from the bromo-aryl moiety pointing towards the bottom of a non-polar pocket, and the amide oxygen interacting with Arg501. (d) Binding pose of the improved 3CJ4 drug candidate, in which all interactions from the parent are maintained. Succinic acid is added, which in turn undergoes polar interactions with other residues in the site. Pictures were generated using PyMOL [37].