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(a) Crystal structure of NEP (white carbon atoms) with LBQ657 (yellow) showcasing the S1′ subsite. The ligand binding pocket is shown in gray and zinc atom is in magenta. H-bonding interactions are shown as black dotted lines and crystallographic waters are shown as red spheres. The distance between the meta position of the aromatic ring and two S1′ residues (Arg717 and Thr721) is shown in green. (b) Schematic representation of the concepts studied in this paper.
