Gly-Spec: a webtool for predicting glycan specificity by integrating glycan array screening data and 3D structure.

Here we announce the launch of the Gly-Spec Webtool (www. glycam.org/gr) that automates a recently reported method for structure-based prediction of glycan specificity (Grant et al. 2016) (Figure 1). The Gly-Spec Webtool requires the user to upload a 3D structure of a protein co-complexed with a carbohydrate fragment; typically the minimal binding determinant. The Webtool then “grafts” intact glycans onto the bound fragment, and, based on the presence or absence of atomic overlaps, predicts whether the glycan can be tolerated in the binding site (Figure 1). This tool provides users with a structure-based rationalization of glycan specificity, generates novel 3D glycan-protein structures that explain the observed specificity, detects potential anomalies in experimental specificity data and fosters the development of hypotheses based on 3D structure.