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.

Conformational structure of the MOG-derived peptide 101-108 in solution / Guardiani, C.; Marsili, S.; Marchetti, S.; Gambi, C.; Procacci, P.; Livi, R.. - In: BIOPOLYMERS. - ISSN 0006-3525. - 96:3(2010), pp. 245-251. [10.1002/bip.21510]

Conformational structure of the MOG-derived peptide 101-108 in solution

Guardiani C.;Marsili S.;Livi R.
2010

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.
2010
myelin oligodendrocyte glycoprotein; autoimmune attack; circular dichroism spectroscopy; replica exchange method; conformational distribution of peptides in solution; Circular Dichroism; Humans; Multiple Sclerosis; Myelin Proteins; Myelin-Associated Glycoprotein; Myelin-Oligodendrocyte Glycoprotein; Oligopeptides; Protein Structure, Secondary
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Conformational structure of the MOG-derived peptide 101-108 in solution / Guardiani, C.; Marsili, S.; Marchetti, S.; Gambi, C.; Procacci, P.; Livi, R.. - In: BIOPOLYMERS. - ISSN 0006-3525. - 96:3(2010), pp. 245-251. [10.1002/bip.21510]
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11573/1634075
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