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Combinatorial Computational Approaches to Identify Tetracycline Derivatives as Flavivirus Inhibitors

Figure 7

Docked conformations of the four tetracycline derivatives related to residues 48–52 in the BOG binding site in the pre-fusion (gray) and post-fusion (blue) states.

(A) rolitetracycline, (B) doxycycline, (C) tetracycline, and (D) oxytetracycline. Atoms within the compounds are displayed using the CPK model (oxygen in red, nitrogen in blue, and carbon in gray). The side chains of certain residues that overlap with the compounds are displayed. The segments Do, ko, and lo are present in the pre-fusion conformation, while Dc, kc, and lc are present in the post-fusion conformation.

Figure 7