期刊
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS
卷 84, 期 5, 页码 666-673出版社
WILEY
DOI: 10.1002/prot.25017
关键词
neurodegenerative; replica exchange molecular dynamics; Ataxin; functional mode analysis; protein-protein interactions; dimer; AXH; conformational stability
资金
- Swiss National Supercomputing Centre (CSCS) [S530]
Ataxin-1 is the protein responsible for the Spinocerebellar ataxia type 1, an incurable neurodegenerative disease caused by polyglutamine expansion. The AXH domain plays a pivotal role in physiological functions of Ataxin-1. In Spinocerebellar ataxia 1, the AXH domain is involved in the misfolding and aggregation pathway. Here molecular modeling is applied to investigate the protein-protein interactions contributing to the AXH dimer stability. Particular attention is focused on: (i) the characterization of AXH monomer-monomer interface; (ii) the molecular description of the AXH monomer-monomer interaction dynamics. Technically, an approach based on functional mode analysis, here applied to replica exchange molecular dynamics trajectories, was employed. The findings of this study are consistent with previous experimental results and elucidate the pivotal role of the I580 residue in mediating the AXH monomer-monomer interaction dynamics. (C) 2016 Wiley Periodicals, Inc.
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