Figure 5.

Interaction energies of per-hydroxyl group of the sugar interacting with different protein residues from the MD simulation of all of the six ECL-ligand complexes. The Gal in ligand 1 is substituted by GalNAc in ligand 4, so Gal-O3/O4 in 1 corresponds to GalNAc-O3/O4 in 4. The Glc in ligand 1 is substituted by Man in ligand 2, so Glc-O3 in 1 represents Man-O3 in 2. The Glc in ligand 1 has been substituted by GlcNAc in ligands 3 and 4, so Glc-O3 in 1 represents GlcNAc-O3 in 3 and 4. The blue bars indicate interaction energies calculated using GB^HCT (igb = 1) desolvation parameters, while orange bars indicate calculations performed using GB₁^OBC (igb = 2) and values represented by gray bars were calculated using GB₂^OBC (igb = 5) parameters.