Structure based computational assessment of channel properties of assembled ORF-8a from SARS-CoV.
Identifieur interne : 002983 ( Ncbi/Checkpoint ); précédent : 002982; suivant : 002984Structure based computational assessment of channel properties of assembled ORF-8a from SARS-CoV.
Auteurs : Hao-Jen Hsu [Taïwan] ; Meng-Han Lin ; Christina Schindler ; Wolfgang B. FischerSource :
- Proteins [ 1097-0134 ] ; 2015.
Descripteurs français
- KwdFr :
- Canaux ioniques (), Interactions hydrophobes et hydrophiles, Ouverture et fermeture des portes des canaux ioniques, Perméabilité, Potassium (), Protéines virales (), Simulation de dynamique moléculaire, Sodium (), Structure secondaire des protéines, Structure tertiaire des protéines, Virus du SRAS ().
- MESH :
English descriptors
- KwdEn :
- MESH :
- chemical , chemistry : Ion Channels, Potassium, Sodium, Viral Proteins.
- chemistry : SARS Virus.
- Hydrophobic and Hydrophilic Interactions, Ion Channel Gating, Molecular Dynamics Simulation, Permeability, Protein Structure, Secondary, Protein Structure, Tertiary.
Abstract
ORF 8a is a short 39 amino acid bitopic membrane protein encoded by severe acute respiratory syndrome causing corona virus (SARS-CoV). It has been identified to increase permeability of the lipid membrane for cations. Permeability is suggested to occur due to the assembly of helical bundles. Computational models of a pentameric assembly of 8a peptides are generated using the first 22 amino acids, which include the transmembrane domain. Low energy structures reveal a hydrophilic pore mantled by residues Thr-8, and -18, Ser-11, Cys-13, and Arg-22. Potential of mean force (PMF) profiles for mono (Na(+) , K(+) , Cl(-) ) and divalent (Ca(2+) ) ions along the pore are calculated. The data support experimental findings of a weak cation selectivity of the channel. Calculations on 8a are compared to data derived for a pentameric bundle consisting of the M2 helices of the bacterial pentameric ligand gated ion channel GLIC (3EHZ). PMF curves of both, bundles 8a and M2, show sigmoidal shaped profiles. In comparison to the data for the M2-GLIC model, data of the 8a bundle show lower amplitude of the PMF values between maximum and minimum and less discrimination amongst ions.
DOI: 10.1002/prot.24721
PubMed: 25394339
Affiliations:
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<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en">Structure based computational assessment of channel properties of assembled ORF-8a from SARS-CoV.</title><author><name sortKey="Hsu, Hao Jen" sort="Hsu, Hao Jen" uniqKey="Hsu H" first="Hao-Jen" last="Hsu">Hao-Jen Hsu</name><affiliation wicri:level="1"><nlm:affiliation>Institute of Biophotonics, School of Biomedical Science and Engineering, National Yang-Ming University, Taipei, 112, Taiwan; Biophotonics & Molecular Imaging Research Center (BMIRC), National Yang-Ming University, Taipei, 112, Taiwan.</nlm:affiliation><country xml:lang="fr">Taïwan</country><wicri:regionArea>Institute of Biophotonics, School of Biomedical Science and Engineering, National Yang-Ming University, Taipei, 112, Taiwan; Biophotonics & Molecular Imaging Research Center (BMIRC), National Yang-Ming University, Taipei, 112</wicri:regionArea><wicri:noRegion>112</wicri:noRegion></affiliation></author><author><name sortKey="Lin, Meng Han" sort="Lin, Meng Han" uniqKey="Lin M" first="Meng-Han" last="Lin">Meng-Han Lin</name></author><author><name sortKey="Schindler, Christina" sort="Schindler, Christina" uniqKey="Schindler C" first="Christina" last="Schindler">Christina Schindler</name></author><author><name sortKey="Fischer, Wolfgang B" sort="Fischer, Wolfgang B" uniqKey="Fischer W" first="Wolfgang B" last="Fischer">Wolfgang B. 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Fischer</name></author></analytic><series><title level="j">Proteins</title><idno type="eISSN">1097-0134</idno><imprint><date when="2015" type="published">2015</date></imprint></series></biblStruct></sourceDesc></fileDesc><profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Hydrophobic and Hydrophilic Interactions</term><term>Ion Channel Gating</term><term>Ion Channels (chemistry)</term><term>Molecular Dynamics Simulation</term><term>Permeability</term><term>Potassium (chemistry)</term><term>Protein Structure, Secondary</term><term>Protein Structure, Tertiary</term><term>SARS Virus (chemistry)</term><term>Sodium (chemistry)</term><term>Viral Proteins (chemistry)</term></keywords><keywords scheme="KwdFr" xml:lang="fr"><term>Canaux ioniques ()</term><term>Interactions hydrophobes et hydrophiles</term><term>Ouverture et fermeture des portes des canaux ioniques</term><term>Perméabilité</term><term>Potassium ()</term><term>Protéines virales ()</term><term>Simulation de dynamique moléculaire</term><term>Sodium ()</term><term>Structure secondaire des protéines</term><term>Structure tertiaire des protéines</term><term>Virus du SRAS ()</term></keywords><keywords scheme="MESH" type="chemical" qualifier="chemistry" xml:lang="en"><term>Ion Channels</term><term>Potassium</term><term>Sodium</term><term>Viral Proteins</term></keywords><keywords scheme="MESH" qualifier="chemistry" xml:lang="en"><term>SARS Virus</term></keywords><keywords scheme="MESH" xml:lang="en"><term>Hydrophobic and Hydrophilic Interactions</term><term>Ion Channel Gating</term><term>Molecular Dynamics Simulation</term><term>Permeability</term><term>Protein Structure, Secondary</term><term>Protein Structure, Tertiary</term></keywords><keywords scheme="MESH" xml:lang="fr"><term>Canaux ioniques</term><term>Interactions hydrophobes et hydrophiles</term><term>Ouverture et fermeture des portes des canaux ioniques</term><term>Perméabilité</term><term>Potassium</term><term>Protéines virales</term><term>Simulation de dynamique moléculaire</term><term>Sodium</term><term>Structure secondaire des protéines</term><term>Structure tertiaire des protéines</term><term>Virus du SRAS</term></keywords></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">ORF 8a is a short 39 amino acid bitopic membrane protein encoded by severe acute respiratory syndrome causing corona virus (SARS-CoV). It has been identified to increase permeability of the lipid membrane for cations. Permeability is suggested to occur due to the assembly of helical bundles. Computational models of a pentameric assembly of 8a peptides are generated using the first 22 amino acids, which include the transmembrane domain. Low energy structures reveal a hydrophilic pore mantled by residues Thr-8, and -18, Ser-11, Cys-13, and Arg-22. Potential of mean force (PMF) profiles for mono (Na(+) , K(+) , Cl(-) ) and divalent (Ca(2+) ) ions along the pore are calculated. The data support experimental findings of a weak cation selectivity of the channel. Calculations on 8a are compared to data derived for a pentameric bundle consisting of the M2 helices of the bacterial pentameric ligand gated ion channel GLIC (3EHZ). PMF curves of both, bundles 8a and M2, show sigmoidal shaped profiles. In comparison to the data for the M2-GLIC model, data of the 8a bundle show lower amplitude of the PMF values between maximum and minimum and less discrimination amongst ions.</div></front></TEI><affiliations><list><country><li>Taïwan</li></country></list><tree><noCountry><name sortKey="Fischer, Wolfgang B" sort="Fischer, Wolfgang B" uniqKey="Fischer W" first="Wolfgang B" last="Fischer">Wolfgang B. Fischer</name><name sortKey="Lin, Meng Han" sort="Lin, Meng Han" uniqKey="Lin M" first="Meng-Han" last="Lin">Meng-Han Lin</name><name sortKey="Schindler, Christina" sort="Schindler, Christina" uniqKey="Schindler C" first="Christina" last="Schindler">Christina Schindler</name></noCountry><country name="Taïwan"><noRegion><name sortKey="Hsu, Hao Jen" sort="Hsu, Hao Jen" uniqKey="Hsu H" first="Hao-Jen" last="Hsu">Hao-Jen Hsu</name></noRegion></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
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