Document Detail

Structure of Sodiated Polyglycines.
MedLine Citation:
PMID:  22389058     Owner:  NLM     Status:  Publisher    
The intrinsic folding of peptides about a sodium ion has been investigated in detail by using infrared multiple photon dissociation (IRMPD) spectroscopy and a combination of theoretical methods. IRMPD spectroscopy was carried out on sodiated polyglycines G(n) -Na(+) (n=2-8), in both the fingerprint and NH/OH stretching regions. Interplay between experimental and computational approaches (classical and quantum) enables us to decipher most structural details. The most stable structures of the small peptides up to G(6) -Na(+) maximize metal-peptide interactions with all peptidic CO groups bound to sodium. In addition, direct interactions between peptide termini are possible for G(6) -Na(+) and larger polyglycines. The increased flexibility of larger peptides leads to more complex folding and internal peptide structuration through γ or β turns. A structural transition is found to occur between G(6) -Na(+) and G(7) -Na(+) , leading to a structure with sodium coordination that becomes tri-dimensional for the latter. This transition was confirmed by H/D exchange experiments on G(n) -Na(+) (n=3-8). The most favorable hydrogen-bonding pattern in G(8) -Na(+) involves direct interactions between the peptide termini and opens the way to salt-bridge formation; however, there is only good agreement between experimental and computational data over the entire spectral range for the charge solvation isomer.
O Petru Balaj; David Semrouni; Vincent Steinmetz; Edith Nicol; Carine Clavaguéra; Gilles Ohanessian
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2012-3-2
Journal Detail:
Title:  Chemistry (Weinheim an der Bergstrasse, Germany)     Volume:  -     ISSN:  1521-3765     ISO Abbreviation:  -     Publication Date:  2012 Mar 
Date Detail:
Created Date:  2012-3-5     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  9513783     Medline TA:  Chemistry     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
Copyright Information:
Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Laboratoire des Mécanismes Réactionnels, Ecole Polytechnique, CNRS, 91128 Palaiseau Cedex (France); Present address: Institut für Physikalische Chemie der Christian-Albrechts-Universität zu Kiel, Olshausenstrasse 40, 24098 Kiel (Germany).
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