Molecular modelling of theDolichos biflorus seed lectin and its specific interactions with carbohydrates: ?-D-N-acetyl-galactosamine, Forssman disaccharide and blood group A trisaccharide

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Abstract
The three-dimensional structure ofDolichos biflorus seed lectin has been constructed using five legume lectins for which high resolution crystal structures were available. The validity of the resulting model has been thoroughly investigated. Final structure optimization was conducted for the lectin complexed with αGalNAc, providing thereby the first three-dimensional structure of lectin/GalNAc complex. The role of theN-acetyl group was clearly evidenced by the occurrence of a strong hydrogen bond between the protein and the carbonyl oxygen of the carbohydrate and by hydrophobic interaction between the methyl group and aromatic amino acids. Since the lectin specificity is maximum for the Forssman disaccharide αGalNAc(1–3)βGalNAc-O-Me and the blood group A trisaccharide αGalNAc(1–3)[αFuc(1–2)]βGal-O-Me, the complexes with these oligosaccharides have been also modelled.

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