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. 2014 Apr 17;57(10):4134–4153. doi: 10.1021/jm500033r

Figure 1.

Figure 1

Compounds 52 (yellow carbons) and 54 (turquoise carbons) docked in the catalytic cleft of the BoNT/A LC with key amino acid residues emphasized in stick. The carbonyl oxygen from the acetoxy group at the cholate C(7) (steroid numbering) coordinates the enzyme’s Zn2+ (not explicitly indicated). For full ligand interaction diagrams see Figure S1 in Supporting Information. Hydrogen bonding is shown for compound 52. The presence of a methyl group (cyan) on the C(24) nitrogen, 54, limits hydrogen bonding to only Glu55.