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| Content Provider | World Health Organization (WHO)-Global Index Medicus |
|---|---|
| Author | Harpole, Tyler J. Grosman, Claudio |
| Description | Author Affiliation: Harpole TJ ( Center for Biophysics and Computational Biology.); Grosman C ( Center for Biophysics and Computational Biology,Department of Molecular and Integrative Physiology, andNeuroscience Program, University of Illinois at Urbana-Champaign, Urbana, IL 61801 grosman@illinois.edu.); |
| Abstract | On the basis of single-channel currents recorded from the muscle nicotinic acetylcholine receptor (AChR), we have recently hypothesized that the conformation adopted by the glutamate side chains at the first turn of the pore-lining -helices is a key determinant of the rate of ion permeation. In this paper, we set out to test these ideas within a framework of atomic detail and stereochemical rigor by conducting all-atom molecular dynamics and Brownian dynamics simulations on an extensively validated model of the open-channel muscle AChR. Our simulations provided ample support to the notion that the different rotamers of these glutamates partition into two classes that differ markedly in their ability to catalyze ion conduction, and that the conformations of the four wild-type glutamates are such that two of them 'fall' in each rotamer class. Moreover, the simulations allowed us to identify the mm (χ(1) â -60°; χ(2) â -60°) and tp (χ(1) â 180°; χ(2) â +60°) rotamers as the likely conduction-catalyzing conformations of the AChR's selectivity-filter glutamates. More generally, our work shows an example of how experimental benchmarks can guide molecular simulations into providing a type of structural and mechanistic insight that seems otherwise unattainable. |
| ISSN | 00278424 |
| e-ISSN | 10916490 |
| Journal | Proceedings of the National Academy of Sciences of the United States of America |
| Issue Number | 31 |
| Volume Number | 111 |
| Language | English |
| Publisher | National Academy of Sciences |
| Publisher Date | 2014-08-01 |
| Publisher Place | United States |
| Access Restriction | Open |
| Subject Keyword | Glutamates Chemistry Receptors, Nicotinic Metabolism Animals Glutamine Genetics Ion Channel Gating Mice Models, Molecular Muscles Mutation Permeability Protein Structure, Secondary Structural Homology, Protein Structure-Activity Relationship Thermodynamics Research Support, N.I.H., Extramural Research Support, Non-U.S. Gov't Multidisciplinary |
| Content Type | Text |
| Resource Type | Article |
| Subject | Multidisciplinary |
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