en
Scientific article
English

Conformational study of the 1,2,3-propanetriol (glycerol) in the channel of the aquaglyceroporin GlpF

Published inJournal of molecular structure. Theochem, vol. 850, no. 1-3, p. 21-31
Publication date2008
Abstract

The X-ray structure of the aquaglyceroporin GlpF protein refined by Fu et al. [D. Fu, A. Libson, L.J.W. Miercke, C. Weitzman, P. Nollert, J. Krucinski, R.M. Stroud, Science 290 (2000) 481--486.] shows three glycerol molecules co-crystallized inside the channel. The conformations of these molecules have been used to study the relationship between conformation, energy balance and hydration in the hope that it will provide insight into the molecular transport mechanism in the channel. Initially, the position of the hydrogen atoms of the glycerol molecule in the three conformations was established. As the glycerol molecule progressively loses its hydration waters in its transport pathway inside the channel, the nature of the glycerol bonds changes: the geometry of the alkyl backbone adapts to the available space while the progressive dehydration is partially compensated by the formation of intramolecular hydrogen bonds. The nature of these hydrogen bonds has been established by DFT calculation of the rotation barriers of the hydroxyl groups. Finally, the influence of the intramolecular hydrogen bonds on the conformation of the alkyl backbone has been established by quantum calculations of potential energy surfaces by semi-empirical quantum calculations PM3/Zindo.

Keywords
  • 1,2,3-Propanetriol
  • Glycerol
  • Conformation
  • Ab-initio calculations
  • GlpF
Citation (ISO format)
PORQUET, Alain, FILELLA, Montserrat. Conformational study of the 1,2,3-propanetriol (glycerol) in the channel of the aquaglyceroporin GlpF. In: Journal of molecular structure. Theochem, 2008, vol. 850, n° 1-3, p. 21–31. doi: 10.1016/j.theochem.2007.10.021
Main files (1)
Article (Published version)
accessLevelRestricted
Identifiers
ISSN of the journal0166-1280
476views
0downloads

Technical informations

Creation01/09/2016 11:16:00 AM
First validation01/09/2016 11:16:00 AM
Update time03/15/2023 12:01:47 AM
Status update03/15/2023 12:01:46 AM
Last indexation05/02/2024 5:12:44 PM
All rights reserved by Archive ouverte UNIGE and the University of GenevaunigeBlack