Tools for structural lectinomics: From structures to lectomes

• Systematic study of lectin structure is essential for understanding functions • Knowledge databases are available for lectins structures and sequences • The wealth of structural data on lectins are the basis of future prediction approaches Lectins are ubiquitous proteins that interact with glycans in a variety of molecular processes and as such, also play a role in diseases, whether infectious, chronic or cancer-related. The systematic study of lectins is therefore essential, in particular for understanding cell-cell communication. Accumulated protein three-dimensional structural data in the past decades boosted advance in AI-based prediction and opened up new options to characterise lectins that are known to often be multimeric and multivalent. This article reviews the methods to obtain structures of lectins, the current data available for lectin 3D structures and their interactions, how this knowledge is used to classify these proteins and shows that the combination of an array of bioinformatics tools should make the prediction of binding specificity possible in a near future.