Figure 3.

(A) Proton assignments based on NOESY and TOCSY, for compound 117 C-linked mannopyranoside. Quaternary carbons were attributed with the help of HMBC experiments; (B) Conformation of 117 at 293 K in DMSO-d₆; (C) The NMR-derived solution conformation of 117 superposed in FimH of PDB entry 4auy; (D) Superposition of the simulated minor conformer of 117 (green), as extracted from the MD simulation without internal structural waters (minor, 11%), with PDB entry 5abz (salmon) presenting two alternative binding modes of a naphthyl mannoside; (E) Best solution for the binding of 117 from induced fit docking and (F) comparison with the major binding modes as simulated using MD, for 56% and 61% of the time in the form with the internal structural waters included (green) or not included (blue), respectively.