Figure 3.

NMR-validated conformational analysis of high-mannose oligosaccharide GM9 based on replica-exchange molecular dynamics (REMD) simulation results. (a) Superimposition of 260 GM9 conformers extracted from REMD trajectory (black—GlcNAc, green—Man, blue—Glc). (b) primary structure of the GM9 oligosaccharide (SNFG representation). (c) REMD density maps for φ-ψ torsions of GM9 branch (Glc₁Man₃). Red dots locate glycosidic torsion angles derived from crystallographic data of Glc₁Man₃ tetrasaccharide ligand complexed with the lectin domain of calreticulin (PDB ID: 3O0W). Panels (a) and (c) were reproduced with permission from [149], © 2020 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.