title: Molecular modelling of the three-dimensional structure and conformational flexibility of bacterial lipopolysaccharide.
abstract: Molecular modelling techniques have been applied to calculate the three-dimensional architecture and the conformational flexibility of a complete bacterial S-form lipopolysaccharide (LPS) consisting of a hexaacyl lipid A identical to Escherichia coli lipid A, a complete Salmonella typhimurium core oligosaccharide portion, and four repeating units of the Salmonella serogroup B O-specific chain. X-ray powder diffraction experiments on dried samples of LPS were carried out to obtain information on the dimensions of the various LPS partial structures. Up to the Ra-LPS structure, the calculated model dimensions were in good agreement with experimental data and were 2.4 nm for lipid A, 2.8 nm for Re-LPS, 3.5 nm for Rd-LPS, and 4.4 nm for Ra-LPS. The maximum length of a stretched S-form LPS model bearing four repeating units was evaluated to be 9.6 nm; however, energetically favored LPS conformations showed the O-specific chain bent with respect to the Ra-LPS portion and significantly smaller dimensions (about 5.0 to 5.5 nm). According to the calculations, the Ra-LPS moiety has an approximately cylindrical shape and is conformationally well defined, in contrast to the O-specific chain, which was found to be the most flexible portion within the molecule.
authors.affiliation: Institut für Kristallographie, Freien Universität Berlin, Germany.
authors.forename: M
authors.initials: M
authors.lastname: Kastowsky
authors.forename: T
authors.initials: T
authors.lastname: Gutberlet
authors.forename: H
authors.initials: H
authors.lastname: Bradaczek
mesh_terms: D002236:Carbohydrate Conformation; D002240:Carbohydrate Sequence; D004926:Escherichia coli / Q000737:chemistry; D008070:Lipopolysaccharides / Q000737:chemistry*; D008958:Models, Molecular; D008969:Molecular Sequence Data; D012486:Salmonella typhimurium / Q000737:chemistry; D014961:X-Ray Diffraction
chemical_list: D008070:Lipopolysaccharides