Fig. 7.

Binding mode of ZINC06220062 on E protein. (A) Cartoon representation highlighting the crucial H-bonded interaction of 2-amino-2-oxo-ethoxy fragment with S60 residue of E protein. The linker carbonyl atoms linking the two-aryl moieties were engaged in H-bonded contact T35 (black dotted lines). The two aryl groups - benzyl and benzamide rings were involved in hydrophobic interaction L28, L31, P51, Y57 on one subunit, and V42, C40, C44, T35 on another subunit (light yellow arrows). (B) Surface view of the binding mode of the ligand.