Fig. 3.

The heatmaps of the φ/ψ (φ: C2-C3-O3-C2’, ψ: C3-O3-C2’-C3’) angles for the glycosidic linkage between the Neu5Ac and galactose residues in the wild type and mutated Siglec-3 complexes. Energy differences (ΔE) were calculated based on number of frames in different conformations at 298 K and the most sampled conformation in each complex was the employed as the reference. The representative structures of the 6’-sulfo-sLacNAc and 6-sulfo-sLacNAc ligands in different states while binding to Siglec-3 were added. Monosaccharides are shown in licorice representation and colored according to the SNFG nomenclature [41], [42].