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Title of Journal: J Comput Aided Mol Des

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Abbravation: Journal of Computer-Aided Molecular Design

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Springer Netherlands

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10.1016/0883-2889(87)90072-4

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1573-4951

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Conformational studies of immunodominant myelin ba

Authors: Despina Laimou Eliada Lazoura Anastassios N Troganis MinosTimotheos Matsoukas Spyros N Deraos Maria Katsara John Matsoukas Vasso Apostolopoulos Theodore V Tselios
Publish Date: 2011/11/01
Volume: 25, Issue: 11, Pages: 1019-1032
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Abstract

Τwo dimensional nuclear magnetic resonance studies complimented by molecular dynamics simulations were conducted to investigate the conformation of the immunodominant epitope of acetylated myelin basic protein residues 1–11 AcMBP1–11 and its altered peptide ligands mutated at position 4 to an alanine AcMBP1–114A or a tyrosine residue AcMBP1–114Y Conformational analysis of the three analogues indicated that they adopt an extended conformation in DMSO solution as no long distance NOE connectivities were observed and seem to have a similar conformation when bound to the active site of the major histocompatibility complex MHC II The interaction of each peptide with MHC class II I–Au was further investigated in order to explore the molecular mechanism of experimental autoimmune encephalomyelitis induction/inhibition in mice The present findings indicate that the Gln3 residue which serves as a Tcell receptor TCR contact site in the TCR/peptide/I–Au complex has a different orientation in the mutated analogues especially in the AcMBP1–114A peptide In particular the side chain of Gln3 is not solvent exposed as for the native AcMBP1–11 and it is not available for interaction with the TCRD Laimou was supported by the University of Patras Grant K Karatheodoris M Katsara was supported by the Ministry of Development Secretariat of Research and Technology of Greece Grant Aus 005 and Du Pré grant from MSIF V Apostolopoulos and E Lazoura were in part supported by an NHMRC project grant 223310 In addition V Apostolopoulos was supported by NHMRC of Australia R Douglas Wright Fellowship 223316 E Lazoura M Katsara and V Apostolopoulos were located at the Austin Research Institute when the studies were undertaken prior to the merger with the Burnet Institute Hence E L M K and V A would like to acknowledge the support of the Austin Research Institute

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