NDLI: Conformational Preferences in Small Peptide Models: The Relevance of cis/trans-Conformations

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Conformational Preferences in Small Peptide Models: The Relevance of cis/trans-Conformations

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Conformational Preferences in Small Peptide Models: The Relevance of cis/trans-Conformations

Content Provider	World Health Organization (WHO)-Global Index Medicus
Author	Jangra, Harish Hioe, Johnny Haindl, Michael H. Achrainer, Florian Zipse, Hendrik Gschwind, Ruth M.
Description	Author Affiliation: Jangra H ( Department of Chemistry, LMU München, Butenandstrasse 5-14, 81377, München, Germany.); Haindl MH ( Institut für Organische Chemie, Universität Regensburg, 93053, Regensburg, Germany.); Achrainer F ( Department of Chemistry, LMU München, Butenandstrasse 5-14, 81377, München, Germany.); Hioe J ( Institut für Organische Chemie, Universität Regensburg, 93053, Regensburg, Germany.); Gschwind RM ( Institut für Organische Chemie, Universität Regensburg, 93053, Regensburg, Germany. ruth.gschwind@ur.de.); Zipse H ( Department of Chemistry, LMU München, Butenandstrasse 5-14, 81377, München, Germany. zipse@cup.uni-muenchen.de.)
Abstract	The accurate description of cis/trans peptide structures is of fundamental relevance for the field of protein modeling and protein structure determination. A comprehensive conformational analysis of dipeptide model Ace-Gly-NMe (1) has been carried out by using a combination of theoretical calculations and experimental $(^{1}H$ and $^{13}C NMR$ and NOESY) spectroscopic measurements to assess the relevance of cis-peptide conformers. NMR measurements in dimethyl sulfoxide (DMSO) solution and calculations employing a continuum solvation model both point to the extended trans,trans conformer C5_tt as the global minimum. The cis-peptide structures C5_ct and C5_tc, with the N- or C-terminal amide group in cis-conformation, are observed separately and located $13.0±2 kJ mol^{−1}$ higher in energy. This is in close agreement with the theoretical prediction of around $12 kJ mol^{−1}$ in DMSO. The ability of common protein force fields to reproduce the energies of the cis-amide conformers C5_ct and C5_tc in 1 is limited, making these methods unsuitable for the description of cis-peptide structures in protein simulations.
ISSN	09476539
e-ISSN	15213765
Journal	Chemistry - A European Journal
Issue Number	37
Volume Number	22
Language	English
Publisher	Wiley-VCH;ChemPubSoc Europe
Publisher Date	2016-09-05
Publisher Place	Germany
Access Restriction	Open
Subject Keyword	Chemistry
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Catalysis

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