title: Structural glycobiology of the major allergen of Artemisia vulgaris pollen, Art v 1: O-glycosylation influence on the protein dynamics and allergenicity.
abstract: Art v 1 is the major allergen of mugwort (Artemisia vulgaris) pollen. It is formed by an N-terminal globular defensin-like part and a C-terminal proline-rich domain. As the structure and the dynamics of Art v 1 have been mostly described for its recombinant, non-glycosylated form, which does not occur in normal plant physiology, the present work intends to obtain a three-dimensional model for Art v 1 native O-glycosylation structure and to evaluate the influence of such glycans over the protein dynamics and allergenicity through molecular dynamics simulations in triplicates. Structural insights into the mutual recognition of Art v 1 protein and carbohydrate moieties recognition by antibodies were obtained, in which glycan chains remained close to the previously identified epitopes in the defensin-like domain, thus pointing to potential interferences with antibodies recognition. To our knowledge, this is the first structural report of an entire furanose-containing glycoprotein. As well, together with the previously determined NMR structures, the obtained results contribute in the comprehension of the effect of glycosylation over both proline-rich and defensin-like domains, providing an atomic representation of such alterations.
authors.affiliation: Centro de Biotecnologia,  Universidade Federal do Rio Grande do Sul, Av Bento Gonçalves 9500, CP 15005, Porto Alegre 91500-970 RS,  Brazil.
authors.forename: Laercio
authors.initials: L
authors.lastname: Pol-Fachin
authors.forename: Hugo
authors.initials: H
authors.lastname: Verli
mesh_terms: D000485:Allergens / Q000737:chemistry* / Q000276:immunology*; D052179:Antigens, Plant / Q000737:chemistry* / Q000276:immunology*; D002236:Carbohydrate Conformation; D054794:Glycomics; D006031:Glycosylation; D008958:Models, Molecular; D056004:Molecular Dynamics Simulation; D010940:Plant Proteins / Q000737:chemistry* / Q000276:immunology*; D011058:Pollen / Q000737:chemistry* / Q000276:immunology; D025341:Principal Component Analysis
chemical_list: D000485:Allergens; D052179:Antigens, Plant; C102724:Art v 1 protein, mugwort; D010940:Plant Proteins