Figure 4.

Crystal structure of LecB_PA14 with C-glycoside ligand 22 (1.45 Å resolution, PDB 5MAZ), (A) Observed binding pose of 22 with crystal contacts. (B) Observed binding pose of 22 without crystal contacts. (C) Superposition of both observed binding poses. (D) Relevant binding pose of 22 with 2F_obs – F_calc electron density displayed at 1σ. Ligands and amino acids of the carbohydrate recognition domain (CRD) are depicted as sticks colored by elements (C, gray; N, blue; O, red; S, yellow); protein surface in transparent blue and two Ca²⁺-ions in the binding sites are shown as green spheres.