title: Conformational structure of the MOG-derived peptide 101-108 in solution.
abstract: One of the most important targets in the autoimmune attack in experimental autoimmune encephalomyielitis is the myelin oligodendrocyte glycoprotein (MOG). The complex with demyelinating 8-18C5 antibody was recently resolved by X-ray crystallography, showing a remarkable adhesion of the 101-108 MOG subsequence to the heavy chain of the autoantibody. In this study, we have determined, using replica exchange molecular dynamics methods, the structure of the MOG-derived peptide 101-108 in solution at ambient conditions. According to the simulation, the peptide exhibits, with significant probability, a distorted beta-turn structure highly similar to that of the corresponding subsequence in the crystal in complex with 8-18C5 antibody. Such results are found to be fully consistent with circular dichroism spectra of the peptide in solution, suggesting the use of the MOG-derived 101-108 peptide as a potential lead compound for designing decoy targets for the autoimmune attack in multiple sclerosis.
authors.affiliation: Centro Interdipartimentale per lo Studio delle Dinamiche Complesse (CSDC), Universita di Firenze, Italy.
authors.forename: Carlo
authors.initials: C
authors.lastname: Guardiani
authors.forename: Simone
authors.initials: S
authors.lastname: Marsili
authors.forename: Stefania
authors.initials: S
authors.lastname: Marchetti
authors.forename: Cecilia
authors.initials: C
authors.lastname: Gambi
authors.forename: Piero
authors.initials: P
authors.lastname: Procacci
authors.forename: Roberto
authors.initials: R
authors.lastname: Livi
mesh_terms: D002942:Circular Dichroism; D006801:Humans; D009103:Multiple Sclerosis / Q000378:metabolism; D009185:Myelin Proteins; D018992:Myelin-Associated Glycoprotein / Q000737:chemistry* / Q000276:immunology / Q000378:metabolism; D063308:Myelin-Oligodendrocyte Glycoprotein; D009842:Oligopeptides / Q000737:chemistry* / Q000276:immunology / Q000378:metabolism; D017433:Protein Structure, Secondary
chemical_list: C571326:MOG protein, human; D009185:Myelin Proteins; D018992:Myelin-Associated Glycoprotein; D063308:Myelin-Oligodendrocyte Glycoprotein; D009842:Oligopeptides