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Combinatorial Computational Approaches to Identify Tetracycline Derivatives as Flavivirus Inhibitors

Figure 6

Docked conformations and hydrogen bonding of rolitetracycline (A), doxycycline (B), tetracycline (C), and oxytetracycline (D) to the BOG binding site of the DV E protein.

Atoms of the E protein are shown in yellow and compound ligands are shown in CPK model. The hydrogen bonds are represented as green dashed lines. Not all residues are displayed for the sake of clarity. Thr48, Glu49, Ala50, Lys51, and Gln52 are in the D′0 segment (Figure 1B), while Gln271 and Phe279 are in the ko and lo segments, respectively.

Figure 6