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http://dx.doi.org/10.18419/opus-13014
Autor(en): | Smith, Lorna J. van Gunsteren, Wilfred F. Stankiewicz, Bartosz Hansen, Niels |
Titel: | On the use of 3J-coupling NMR data to derive structural information on proteins |
Erscheinungsdatum: | 2021 |
Dokumentart: | Zeitschriftenartikel |
Seiten: | 39-70 |
Erschienen in: | Journal of biomolecular NMR 75 (2021), S. 39-70 |
URI: | http://nbn-resolving.de/urn:nbn:de:bsz:93-opus-ds-130336 http://elib.uni-stuttgart.de/handle/11682/13033 http://dx.doi.org/10.18419/opus-13014 |
ISSN: | 0925-2738 1573-5001 |
Zusammenfassung: | Values of 3J-couplings as obtained from NMR experiments on proteins cannot easily be used to determine protein structure due to the difficulty of accounting for the high sensitivity of intermediate 3J-coupling values (4-8 Hz) to the averaging period that must cover the conformational variability of the torsional angle related to the 3J-coupling, and due to the difficulty of handling the multiple-valued character of the inverse Karplus relation between torsional angle and 3J-coupling. Both problems can be solved by using 3J-coupling time-averaging local-elevation restraining MD simulation. Application to the protein hen egg white lysozyme using 213 backbone and side-chain 3J-coupling restraints shows that a conformational ensemble compatible with the experimental data can be obtained using this technique, and that accounting for averaging and the ability of the algorithm to escape from local minima for the torsional angle induced by the Karplus relation, are essential for a comprehensive use of 3J-coupling data in protein structure determination. |
Enthalten in den Sammlungen: | 04 Fakultät Energie-, Verfahrens- und Biotechnik |
Dateien zu dieser Ressource:
Datei | Beschreibung | Größe | Format | |
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s10858-020-00355-5.pdf | 3,25 MB | Adobe PDF | Öffnen/Anzeigen |
Diese Ressource wurde unter folgender Copyright-Bestimmung veröffentlicht: Lizenz von Creative Commons