The three-dimensional structure of the mega-oligosaccharide rhamnogalacturonan II monomer:: a combined molecular modeling and NMR investigation

In this study, we describe the first optimized molecular models of the mega-oligosaccharide rhamnogalaturonan II, that is found in the primary cell walls of all higher plants. The 750 MHz H-1 NMR data previously reported and new heteronuclear correlation spectra (sensitivity-enhanced HSQC and HSQC-TOCSY) were first reassigned in light of the modifications in the primary structure. In turn, the experimental NMR data revealed the presence of an additional sugar, alpha-Araf (E-chain), and also the disaccharidic repeating unit of RG-I another component of the pectic matrix. Due to a fuller picture of the primary structure of RG-II, a much more complete assignment of the NOE data has been achieved. A systematic computational study based on these NOEs lead us to a realistic three-dimensional description of the RG-II, in excellent agreement with the molecular dimensions obtained from various experimental methods. (C) 2003 Elsevier Science Ltd. All rights reserved.