GlyContact reveals structure-function relationships in glycans

Abstract

Glycans are branched, structurally diverse, and highly flexible biomolecules. These characteristics make glycoanalytics and glycan structural characterization challenging, resulting in often unclear structure-to-function relationships. The creation of GlycoShape, currently the largest open-access (OA) database of glycan 3D structures from molecular dynamics (MD) simulations, provides an opportunity to fill this information gap. Here, we present GlyContact, an open-source Python package designed and developed to retrieve, process, and analyze glycan 3D structures, from MD, NMR, or X-ray crystallography. We demonstrate that this platform can (i) unveil the impact of sequence context on glycan motif structure, (ii) yield a predictive understanding of motif flexibility and surface accessibility on lectin-glycan binding, which improves state-of-the-art AI models for this task, and (iii) accurately predict torsion angles of multiple conformers via new AI models. We envision that GlyContact will allow researchers to explore glycan structures within their 3D space, obtaining new insights into their biological functions. GlyContact is available OA at https://github.com/lthomes/glycontact.