Pore‐Bound Water at the Key Residue Histidine 37 in Influenza A M2
Atomic details of structured water molecules are indispensable to understand the thermodynamics of important biological processes including the proton conduction mechanism of the M2 protein. Despite the expectation of structured water molecules based on crystal structures of Influenza A M2, only two...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
John Wiley and Sons Inc.
2021
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8597138/ https://www.ncbi.nlm.nih.gov/pubmed/34477305 http://dx.doi.org/10.1002/anie.202103955 |
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author | Movellan, Kumar Tekwani Dervişoğlu, Rıza Becker, Stefan Andreas, Loren B. |
author_facet | Movellan, Kumar Tekwani Dervişoğlu, Rıza Becker, Stefan Andreas, Loren B. |
author_sort | Movellan, Kumar Tekwani |
collection | PubMed |
description | Atomic details of structured water molecules are indispensable to understand the thermodynamics of important biological processes including the proton conduction mechanism of the M2 protein. Despite the expectation of structured water molecules based on crystal structures of Influenza A M2, only two water populations have been observed by NMR in reconstituted lipid bilayer samples. These are the bulk‐ and lipid‐associated water populations typically seen in membrane samples. Here, we detect a bound water molecule at a chemical shift of 11 ppm, located near the functional histidine 37 residue in the M2 conductance domain, which comprises residues 18 to 60. Combining 100 kHz magic‐angle spinning NMR, dynamic nuclear polarization and density functional theory calculations, we show that the bound water forms a hydrogen bond to the δ1 nitrogen of histidine 37. |
format | Online Article Text |
id | pubmed-8597138 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2021 |
publisher | John Wiley and Sons Inc. |
record_format | MEDLINE/PubMed |
spelling | pubmed-85971382021-11-22 Pore‐Bound Water at the Key Residue Histidine 37 in Influenza A M2 Movellan, Kumar Tekwani Dervişoğlu, Rıza Becker, Stefan Andreas, Loren B. Angew Chem Int Ed Engl Communications Atomic details of structured water molecules are indispensable to understand the thermodynamics of important biological processes including the proton conduction mechanism of the M2 protein. Despite the expectation of structured water molecules based on crystal structures of Influenza A M2, only two water populations have been observed by NMR in reconstituted lipid bilayer samples. These are the bulk‐ and lipid‐associated water populations typically seen in membrane samples. Here, we detect a bound water molecule at a chemical shift of 11 ppm, located near the functional histidine 37 residue in the M2 conductance domain, which comprises residues 18 to 60. Combining 100 kHz magic‐angle spinning NMR, dynamic nuclear polarization and density functional theory calculations, we show that the bound water forms a hydrogen bond to the δ1 nitrogen of histidine 37. John Wiley and Sons Inc. 2021-10-06 2021-11-02 /pmc/articles/PMC8597138/ /pubmed/34477305 http://dx.doi.org/10.1002/anie.202103955 Text en © 2021 The Authors. Angewandte Chemie International Edition published by Wiley-VCH GmbH https://creativecommons.org/licenses/by-nc/4.0/This is an open access article under the terms of the http://creativecommons.org/licenses/by-nc/4.0/ (https://creativecommons.org/licenses/by-nc/4.0/) License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited and is not used for commercial purposes. |
spellingShingle | Communications Movellan, Kumar Tekwani Dervişoğlu, Rıza Becker, Stefan Andreas, Loren B. Pore‐Bound Water at the Key Residue Histidine 37 in Influenza A M2 |
title | Pore‐Bound Water at the Key Residue Histidine 37 in Influenza A M2 |
title_full | Pore‐Bound Water at the Key Residue Histidine 37 in Influenza A M2 |
title_fullStr | Pore‐Bound Water at the Key Residue Histidine 37 in Influenza A M2 |
title_full_unstemmed | Pore‐Bound Water at the Key Residue Histidine 37 in Influenza A M2 |
title_short | Pore‐Bound Water at the Key Residue Histidine 37 in Influenza A M2 |
title_sort | pore‐bound water at the key residue histidine 37 in influenza a m2 |
topic | Communications |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8597138/ https://www.ncbi.nlm.nih.gov/pubmed/34477305 http://dx.doi.org/10.1002/anie.202103955 |
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