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Compounds 64 (orange carbons), 65 (purple carbons), and 67 (turquoise carbons) docked in the catalytic cleft of BoNT/A LC with key amino acid residues emphasized in stick. Hydrogen bonding is shown for compound 64. The carbonyl oxygen from the acetoxy group at C(12) (steroid numbering) coordinates the enzyme’s Zn2+ (not explicitly indicated). For full ligand interaction diagrams see Figure S6 in Supporting Information.
