Concentration dependent ion selectivity in VDAC: a molecular dynamics simulation study.
The voltage-dependent anion channel (VDAC) forms the major pore in the outer mitochondrial membrane. Its high conducting open state features a moderate anion selectivity. There is some evidence indicating that the electrophysiological properties of VDAC vary with the salt concentration. Using a theo...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
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Public Library of Science (PLoS)
2011-01-01
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| Series: | PLoS ONE |
| Online Access: | http://europepmc.org/articles/PMC3229507?pdf=render |
| _version_ | 1819108225166868480 |
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| author | Eva-Maria Krammer Fabrice Homblé Martine Prévost |
| author_facet | Eva-Maria Krammer Fabrice Homblé Martine Prévost |
| author_sort | Eva-Maria Krammer |
| collection | DOAJ |
| description | The voltage-dependent anion channel (VDAC) forms the major pore in the outer mitochondrial membrane. Its high conducting open state features a moderate anion selectivity. There is some evidence indicating that the electrophysiological properties of VDAC vary with the salt concentration. Using a theoretical approach the molecular basis for this concentration dependence was investigated. Molecular dynamics simulations and continuum electrostatic calculations performed on the mouse VDAC1 isoform clearly demonstrate that the distribution of fixed charges in the channel creates an electric field, which determines the anion preference of VDAC at low salt concentration. Increasing the salt concentration in the bulk results in a higher concentration of ions in the VDAC wide pore. This event induces a large electrostatic screening of the charged residues promoting a less anion selective channel. Residues that are responsible for the electrostatic pattern of the channel were identified using the molecular dynamics trajectories. Some of these residues are found to be conserved suggesting that ion permeation between different VDAC species occurs through a common mechanism. This inference is buttressed by electrophysiological experiments performed on bean VDAC32 protein akin to mouse VDAC. |
| first_indexed | 2024-12-22T03:06:33Z |
| format | Article |
| id | doaj.art-81fe3b11593b446ea67537dfbe432576 |
| institution | Directory Open Access Journal |
| issn | 1932-6203 |
| language | English |
| last_indexed | 2024-12-22T03:06:33Z |
| publishDate | 2011-01-01 |
| publisher | Public Library of Science (PLoS) |
| record_format | Article |
| series | PLoS ONE |
| spelling | doaj.art-81fe3b11593b446ea67537dfbe4325762022-12-21T18:41:02ZengPublic Library of Science (PLoS)PLoS ONE1932-62032011-01-01612e2799410.1371/journal.pone.0027994Concentration dependent ion selectivity in VDAC: a molecular dynamics simulation study.Eva-Maria KrammerFabrice HombléMartine PrévostThe voltage-dependent anion channel (VDAC) forms the major pore in the outer mitochondrial membrane. Its high conducting open state features a moderate anion selectivity. There is some evidence indicating that the electrophysiological properties of VDAC vary with the salt concentration. Using a theoretical approach the molecular basis for this concentration dependence was investigated. Molecular dynamics simulations and continuum electrostatic calculations performed on the mouse VDAC1 isoform clearly demonstrate that the distribution of fixed charges in the channel creates an electric field, which determines the anion preference of VDAC at low salt concentration. Increasing the salt concentration in the bulk results in a higher concentration of ions in the VDAC wide pore. This event induces a large electrostatic screening of the charged residues promoting a less anion selective channel. Residues that are responsible for the electrostatic pattern of the channel were identified using the molecular dynamics trajectories. Some of these residues are found to be conserved suggesting that ion permeation between different VDAC species occurs through a common mechanism. This inference is buttressed by electrophysiological experiments performed on bean VDAC32 protein akin to mouse VDAC.http://europepmc.org/articles/PMC3229507?pdf=render |
| spellingShingle | Eva-Maria Krammer Fabrice Homblé Martine Prévost Concentration dependent ion selectivity in VDAC: a molecular dynamics simulation study. PLoS ONE |
| title | Concentration dependent ion selectivity in VDAC: a molecular dynamics simulation study. |
| title_full | Concentration dependent ion selectivity in VDAC: a molecular dynamics simulation study. |
| title_fullStr | Concentration dependent ion selectivity in VDAC: a molecular dynamics simulation study. |
| title_full_unstemmed | Concentration dependent ion selectivity in VDAC: a molecular dynamics simulation study. |
| title_short | Concentration dependent ion selectivity in VDAC: a molecular dynamics simulation study. |
| title_sort | concentration dependent ion selectivity in vdac a molecular dynamics simulation study |
| url | http://europepmc.org/articles/PMC3229507?pdf=render |
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