Recent advances in employing molecular modelling to determine the specificity of glycan-binding proteins
Grant, Oliver C Woods, Robert J
Grant, Oliver C
Woods, Robert J
Repository DOI
Publication Date
2014-10-01
Type
Article
Downloads
Citation
Grant, Oliver C; Woods, Robert J (2014). Recent advances in employing molecular modelling to determine the specificity of glycan-binding proteins. Current Opinion in Structural Biology 28 , 47-55
Abstract
Impressive improvements in docking performance can be achieved by applying energy bonuses to poses in which glycan hydroxyl groups occupy positions otherwise preferred by bound waters. In addition, inclusion of glycosidic conformational energies allows unlikely glycan conformations to be appropriately penalized. A method for predicting the binding specificity of glycan-binding proteins has been developed, which is based on grafting glycan branches onto a minimal binding determinant in the binding site. Grafting can be used either to screen virtual libraries of glycans, such as the known glycome, or to identify docked poses of minimal binding determinants that are consistent with specificity data. The reviewed advances allow accurate modelling of carbohydrate-protein 3D co-complexes, but challenges remain in ranking the affinity of congeners.
Funder
Publisher
Elsevier BV
Publisher DOI
10.1016/j.sbi.2014.07.001
Rights
Attribution-NonCommercial-NoDerivs 3.0 Ireland