Discrete Three-dimensional Representation of Macromolecular Motion from eNOE-based Ensemble Calculation
Three-dimensional structural data and description of dynamics are fundamental to infer and understand protein function. Structure determination by NMR follows well-established protocols while NMR relaxation phenomena provide insights into local molecular dynamics. However, methods to detec...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | deu |
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Swiss Chemical Society
2012-10-01
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| Series: | CHIMIA |
| Subjects: | |
| Online Access: | https://www.chimia.ch/chimia/article/view/5288 |
| _version_ | 1818294477280772096 |
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| author | Beat Vögeli Julien Orts Dean Strotz Peter Güntert Roland Riek |
| author_facet | Beat Vögeli Julien Orts Dean Strotz Peter Güntert Roland Riek |
| author_sort | Beat Vögeli |
| collection | DOAJ |
| description |
Three-dimensional structural data and description of dynamics are fundamental to infer and understand protein function. Structure determination by NMR follows well-established protocols while NMR relaxation phenomena provide insights into local molecular dynamics. However, methods to
detect concerted motion were not pursued until very recently. Here, we present an ensemble-based structure determination protocol using ensemble-averaged distance restraints obtained from exact NOE (eNOE) rate constants. An application of our protocol to the model protein GB3 established an
ensemble of structures that reveals correlated motion across the ?-sheet and concerted motion between the backbone and side chains localized in the core. Furthermore, the data repudiate concerted conformational exchange between the ?-sheet and the ?-helix.
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| first_indexed | 2024-12-13T03:32:22Z |
| format | Article |
| id | doaj.art-b2cc4a0fb735454bacbc348e39769dd0 |
| institution | Directory Open Access Journal |
| issn | 0009-4293 2673-2424 |
| language | deu |
| last_indexed | 2024-12-13T03:32:22Z |
| publishDate | 2012-10-01 |
| publisher | Swiss Chemical Society |
| record_format | Article |
| series | CHIMIA |
| spelling | doaj.art-b2cc4a0fb735454bacbc348e39769dd02022-12-22T00:01:07ZdeuSwiss Chemical SocietyCHIMIA0009-42932673-24242012-10-01661010.2533/chimia.2012.787Discrete Three-dimensional Representation of Macromolecular Motion from eNOE-based Ensemble CalculationBeat Vögeli0Julien Orts1Dean Strotz2Peter Güntert3Roland Riek4Laboratory of Physical Chemistry Swiss Federal Institute of Technology ETH-Hönggerberg, CH-8093 Zürich, Switzerland. beat.voegeli@phys.chem.ethz.chLaboratory of Physical Chemistry Swiss Federal Institute of Technology ETH-Hönggerberg, CH-8093 Zürich, SwitzerlandLaboratory of Physical Chemistry Swiss Federal Institute of Technology ETH-Hönggerberg, CH-8093 Zürich, SwitzerlandInstitute of Biophysical Chemistry and Center for Biomolecular Magnetic Resonance Goethe University Max-von-Laue-Str. 9 60438 Frankfurt am Main, GermanyLaboratory of Physical Chemistry Swiss Federal Institute of Technology ETH-Hönggerberg, CH-8093 Zürich, Switzerland Three-dimensional structural data and description of dynamics are fundamental to infer and understand protein function. Structure determination by NMR follows well-established protocols while NMR relaxation phenomena provide insights into local molecular dynamics. However, methods to detect concerted motion were not pursued until very recently. Here, we present an ensemble-based structure determination protocol using ensemble-averaged distance restraints obtained from exact NOE (eNOE) rate constants. An application of our protocol to the model protein GB3 established an ensemble of structures that reveals correlated motion across the ?-sheet and concerted motion between the backbone and side chains localized in the core. Furthermore, the data repudiate concerted conformational exchange between the ?-sheet and the ?-helix. https://www.chimia.ch/chimia/article/view/5288Correlated dynamicsDynamicsEnoeNmrNoeNuclear overhauser effect |
| spellingShingle | Beat Vögeli Julien Orts Dean Strotz Peter Güntert Roland Riek Discrete Three-dimensional Representation of Macromolecular Motion from eNOE-based Ensemble Calculation CHIMIA Correlated dynamics Dynamics Enoe Nmr Noe Nuclear overhauser effect |
| title | Discrete Three-dimensional Representation of Macromolecular Motion from eNOE-based Ensemble Calculation |
| title_full | Discrete Three-dimensional Representation of Macromolecular Motion from eNOE-based Ensemble Calculation |
| title_fullStr | Discrete Three-dimensional Representation of Macromolecular Motion from eNOE-based Ensemble Calculation |
| title_full_unstemmed | Discrete Three-dimensional Representation of Macromolecular Motion from eNOE-based Ensemble Calculation |
| title_short | Discrete Three-dimensional Representation of Macromolecular Motion from eNOE-based Ensemble Calculation |
| title_sort | discrete three dimensional representation of macromolecular motion from enoe based ensemble calculation |
| topic | Correlated dynamics Dynamics Enoe Nmr Noe Nuclear overhauser effect |
| url | https://www.chimia.ch/chimia/article/view/5288 |
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