Baskaran, Kumaran and Brunner, Konrad and Munte, Claudia E. and Kalbitzer, Hans Robert (2010) Mapping of protein structural ensembles by chemical shifts. JOURNAL OF BIOMOLECULAR NMR, 48 (2). pp. 71-83. ISSN 0925-2738,
Full text not available from this repository. (Request a copy)Abstract
Applying the chemical shift prediction programs SHIFTX and SHIFTS to a data base of protein structures with known chemical shifts we show that the averaged chemical shifts predicted from the structural ensembles explain better the experimental data than the lowest energy structures. This is in agreement with the fact that proteins in solution occur in multiple conformational states in fast exchange on the chemical shift time scale. However, in contrast to the real conditions in solution at ambient temperatures, the standard NMR structural calculation methods as well chemical shift prediction methods are optimized to predict the lowest energy ground state structure that is only weakly populated at physiological temperatures. An analysis of the data shows that a chemical shift prediction can be used as measure to define the minimum size of the structural bundle required for a faithful description of the structural ensemble.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | CONTAINING PHOSPHOCARRIER PROTEIN; POTENTIAL FUNCTIONS; NMR-SPECTROSCOPY; RAS PROTEIN; CRYSTALLOGRAPHY; PREDICTION; RESOLUTION; CRYSTALS; FAECALIS; DATABASE; Chemical shift; Solution structure; Structural ensemble |
| Subjects: | 500 Science > 570 Life sciences |
| Divisions: | Biology, Preclinical Medicine > Institut für Biophysik und physikalische Biochemie > Prof. Dr. Dr. Hans Robert Kalbitzer |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 09 Jul 2020 10:12 |
| Last Modified: | 09 Jul 2020 10:12 |
| URI: | https://pred.uni-regensburg.de/id/eprint/24082 |
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