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  Conformation and Dynamics of a Cyclic Disulfide-Bridged Peptide: Effects of Temperature and Solvent

Li, F., Bravo-Rodriguez, K., Phillips, C., Seidel, R. W., Wieberneit, F., Stoll, R., et al. (2013). Conformation and Dynamics of a Cyclic Disulfide-Bridged Peptide: Effects of Temperature and Solvent. The Journal of Physical Chemistry B, 117(13), 3560-3570. doi:10.1021/jp4007334.

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Datensatz-Permalink: http://hdl.handle.net/11858/00-001M-0000-0014-A2D0-1 Versions-Permalink: http://hdl.handle.net/11858/00-001M-0000-0019-BE6E-1
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 Urheber:
Li, Fee1, Autor
Bravo-Rodriguez, Kenny2, Autor              
Phillips, Charlotte3, Autor
Seidel, Rüdiger W.4, Autor
Wieberneit, Florian5, Autor
Stoll, Raphael5, Autor
Doltsinis, Nikos L.3, 6, Autor
Sánchez-García, Elsa2, Autor              
Sander, Wolfram1, Autor
Affiliations:
1Lehrstuhl für Organische Chemie II, Ruhr-Universität Bochum, Universitätsstrasse 150, 44801 Bochum, Germany, ou_persistent22              
2Research Group Sánchez-García, Max-Planck-Institut für Kohlenforschung, Max Planck Society, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr, DE, ou_1950289              
3Department of Physics, King’s College London, WC2R 2LS, London, United Kingdom, ou_persistent22              
4Lehrstuhl für Analytische Chemie, Ruhr-Universität Bochum, Universitätsstrasse 150, 44801 Bochum, Germany, ou_persistent22              
5Biomolecular NMR, Ruhr-Universität Bochum, Universitätsstrasse 150, 44801 Bochum, Germany, ou_persistent22              
6Institut für Festkörpertheorie, Universität Münster, Wilhelm-Klemm-Strasse 10, 48149 Münster, Germany, ou_persistent22              

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 Zusammenfassung: The cyclic disulfide-bridged tetrapeptide cyclo-(Boc-Cys-Pro-Gly-Cys-OMe) (1) was designed as a model for the study of solvent-driven conformational changes in peptides. The three-dimensional structure and dynamics of 1 were studied using a variety of experimental and computational techniques. The crystal structure of 1 reveals a β-turn stabilized by a hydrogen bond between the two cysteine residues. In solution, the UV−CD and NMR analysis of 1 suggest a β-turn II conformation, stable up to 60 °C. The characteristic NMR 13C shifts of the Cβ and Cγ atoms of proline show that the peptide adopts exclusively the energetically favored trans conformation of the peptidyl-prolyl bond. The combination of IR spectroscopy with Car−Parrinello MD simulations and DFT calculations allowed us to assign the absorptions in the amide I region to the individual amino acids. The NH group of Gly, which as hydrogen bond donor competes with the NH group of Cys4 for the carbonyl oxygen atom of Cys1 as hydrogen bond acceptor, plays a relevant role for the structure and spectroscopic properties of the peptide. Since Gly is more exposed to the solvent, its hydrogen-bonding capability can be partially blocked by external solvent molecules in solution or by a second peptide molecule in the crystal. Furthermore, the presence of only one molecule of acetonitrile is sufficient to change the preferred conformation of 1, and even in acetonitrile solution the simulations suggest that on average only one solvent molecule strongly interacts with the cyclic core of the peptide.

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Sprache(n): eng - Englisch
 Datum: 2013-03-052013-01-252013-03-212013-04-04
 Publikationsstatus: Im Druck publiziert
 Seiten: 11
 Ort, Verlag, Ausgabe: -
 Inhaltsverzeichnis: -
 Art der Begutachtung: Expertenbegutachtung
 Identifikatoren: DOI: 10.1021/jp4007334
 Art des Abschluß: -

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Titel: The Journal of Physical Chemistry B
Genre der Quelle: Zeitschrift
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Ort, Verlag, Ausgabe: Washington, D.C. : American Chemical Society
Seiten: 11 Band / Heft: 117 (13) Artikelnummer: - Start- / Endseite: 3560 - 3570 Identifikator: ISSN: 1520-6106
CoNE: /journals/resource/1000000000293370_1