Related Experiment Video
Updated: Aug 15, 2026

Bioinformatics Resources for the Study of Glycan-Mediated Protein Interactions
Published on: January 20, 2022
Molecular modelling of protein-carbohydrate interactions. Understanding the specificities of two legume lectins
1Laboratoire de Synthèse Organique-CNRS, Faculté des Sciences et Techniques, Nantes, France.
Abstract:
By means of a series of new molecular modelling tools, the conformational behaviour of mannose-containing di- and trisaccharides bound to either concanavalin A or Lathyrus ochrus isolectin I (LOLI) has been assessed. Tools for estimating and analysing either the 'rigid' or the 'relaxed' potential energy surfaces, representing the conformational space available for carbohydrates once interacting with lectins, are reported for the first time. Restrictions of conformational space are predicted to occur with different magnitudes, depending on the nature of the glycosidic linkages, as well as the size of the carbohydrates. Results from these molecular modelling studies are compared to existing structural data. Not only could the observed conformations and orientations of carbohydrates in crystalline lectin-oligosaccharides complexes be reproduced, but several other likely situations were also predicted to occur. Entropy calculations have been performed for comparison with experimental thermodynamics data. The results of the stimulation can also help giving an explanation of some observed affinity constants at the molecular level.
Related Concept Videos
Chemistry of Carbohydrates
Ligand Binding Sites
Protein-ligand interactions are quite specific; even though numerous potential ligands surround a cellular protein at any given time, only a particular ligand can bind to that protein. Moreover, a ligand binds only to a dedicated area on the surface of the protein, known as the...
Protein-protein Interfaces
Protein Networks
These interactions can be represented through maps depicting protein-protein interaction networks, represented as nodes and edges. Nodes are circles that are representative of a protein,...
Protein Glycosylation
Glycosylation occurs in...
Oligosaccharide Assembly
Multiple sugar molecules that may or may...

