Backbone structure of Yersinia pestis Ail determined in micelles by NMR-restrained simulated annealing with implicit membrane solvation
The outer membrane protein Ail (attachment invasion locus) is a virulence factor of Yersinia pestis that mediates cell invasion, cell attachment and complement resistance. Here we describe its three-dimensional backbone structure determined in decyl-phosphocholine (DePC) micelles by NMR spectroscopy. The NMR structure was calculated using the membrane function of the implicit solvation potential, eefxPot, which we have developed to facilitate NMR structure calculations in a physically realistic environment. We show that the eefxPot force field guides the protein towards its native fold. The resulting structures provide information about the membrane-embedded global position of Ail, and have higher accuracy, higher precision and improved conformational properties, compared to the structures calculated with the standard repulsive potential.
| Medienart: |
E-Artikel |
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| Erscheinungsjahr: |
2015 |
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| Erschienen: |
2015 |
| Enthalten in: |
Zur Gesamtaufnahme - volume:63 |
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| Enthalten in: |
Journal of biomolecular NMR - 63(2015), 1 vom: 10. Sept., Seite 59-65 |
| Sprache: |
Englisch |
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| Beteiligte Personen: |
Marassi, Francesca M [VerfasserIn] |
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| Links: |
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| Anmerkungen: |
Date Completed 20.06.2016 Date Revised 13.11.2018 published: Print-Electronic Citation Status MEDLINE |
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| doi: |
10.1007/s10858-015-9963-2 |
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| funding: |
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| Förderinstitution / Projekttitel: |
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| PPN (Katalog-ID): |
NLM250592118 |
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| 100 | 1 | |a Marassi, Francesca M |e verfasserin |4 aut | |
| 245 | 1 | 0 | |a Backbone structure of Yersinia pestis Ail determined in micelles by NMR-restrained simulated annealing with implicit membrane solvation |
| 264 | 1 | |c 2015 | |
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| 500 | |a Date Completed 20.06.2016 | ||
| 500 | |a Date Revised 13.11.2018 | ||
| 500 | |a published: Print-Electronic | ||
| 500 | |a Citation Status MEDLINE | ||
| 520 | |a The outer membrane protein Ail (attachment invasion locus) is a virulence factor of Yersinia pestis that mediates cell invasion, cell attachment and complement resistance. Here we describe its three-dimensional backbone structure determined in decyl-phosphocholine (DePC) micelles by NMR spectroscopy. The NMR structure was calculated using the membrane function of the implicit solvation potential, eefxPot, which we have developed to facilitate NMR structure calculations in a physically realistic environment. We show that the eefxPot force field guides the protein towards its native fold. The resulting structures provide information about the membrane-embedded global position of Ail, and have higher accuracy, higher precision and improved conformational properties, compared to the structures calculated with the standard repulsive potential | ||
| 650 | 4 | |a Journal Article | |
| 650 | 4 | |a Research Support, N.I.H., Extramural | |
| 650 | 4 | |a Research Support, N.I.H., Intramural | |
| 650 | 4 | |a Ail | |
| 650 | 4 | |a Implicit solvation | |
| 650 | 4 | |a Membrane protein | |
| 650 | 4 | |a NMR | |
| 650 | 4 | |a Structure | |
| 650 | 4 | |a Yersinia pestis | |
| 650 | 7 | |a Ail protein, Yersinia pestis |2 NLM | |
| 650 | 7 | |a Bacterial Outer Membrane Proteins |2 NLM | |
| 650 | 7 | |a Micelles |2 NLM | |
| 650 | 7 | |a Solvents |2 NLM | |
| 650 | 7 | |a Virulence Factors |2 NLM | |
| 650 | 7 | |a Phosphorylcholine |2 NLM | |
| 650 | 7 | |a 107-73-3 |2 NLM | |
| 700 | 1 | |a Ding, Yi |e verfasserin |4 aut | |
| 700 | 1 | |a Schwieters, Charles D |e verfasserin |4 aut | |
| 700 | 1 | |a Tian, Ye |e verfasserin |4 aut | |
| 700 | 1 | |a Yao, Yong |e verfasserin |4 aut | |
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| 773 | 1 | 8 | |g volume:63 |g year:2015 |g number:1 |g day:10 |g month:09 |g pages:59-65 |
| 856 | 4 | 0 | |u http://dx.doi.org/10.1007/s10858-015-9963-2 |3 Volltext |
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