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Cartoon and surface representation of ligand 1 (ZINC23221929) binding mode on E proteins. (A) 1,3-dioxoisoindoline moiety of ZINC096322622 was involved in key H-bonding contact with S60 (black dotted line), while the other two substitutions - benzodioxine ring and 4-methylthiobutanoate moieties mediate the hydrophobic interactions with I46, L51, P54, and L31, L34, C40 residues respectively (light yellow arrows). (B) Surface View of the binding mode of ZINC096322622 in E protein.
