Taxonomic group: bacteria / Proteobacteria
(Phylum: Proteobacteria)
Host organism: Homo sapiens
Associated disease: pertussis (whooping cough) [ICD11:
1C12.Z 
, ICD11:
XN9W3 ];
infection due to Bordetella pertussis [ICD11:
XN23B ]
NCBI PubMed ID: 28080049Publication DOI: 10.1021/acs.jctc.6b00856Journal NLM ID: 101232704Publisher: Washington, DC: American Chemical Society
Correspondence: snangia
syr.edu
Institutions: Department of Biomedical and Chemical Engineering, Syracuse University , Syracuse, New York 13244, United States
Lipopolysaccharides (LPSs) are vital components of the outer membrane of Gram-negative bacteria, and they act as extremely strong stimulators of innate immunity in diverse eukaryotic species. The primary immunostimulatory center of the LPS molecule is lipid A, a disaccharide-bound lipophilic domain. Considering the broad diversity in bacterial species, there are variations in the lipid A structures and their immunogenic potencies. In this work, we model the lipid A structures of eight commensal or human pathogenic bacterial species: Helicobacter pylori, Porphyromonas gingivalis, Bacteroides fragilis, Bordetella pertussis, Chlamydia trachomatis, Campylobacter jejuni, Neisseria meningitidis, and Salmonella minnesota. The membrane properties of these bacterial species were characterized and compared using molecular simulations. The structure-property relationships that emerge from this lipid A molecular library highlight the roles of acyl chain lengths, number of chains, phosphorylation state, membrane composition, and counterion charge in regulating the phase transition temperature of the membrane, diffusion coefficient of the lipids, and membrane thickness. The molecular and structural insights provided reveal the diversity in bacterial outer membrane lipids and their contribution to human disease and immunity.
Lipopolysaccharide, lipid A, outer membrane
Structure type: oligomer
Location inside paper: fig. S4
Compound class: lipid A
Contained glycoepitopes: IEDB_135394,IEDB_135515,IEDB_141807,IEDB_151531,IEDB_176772
Methods: MD simulations, molecular mechanics
3D data: membrane structure
Related record ID(s): 12017, 12403, 12404, 12406, 12407, 12408, 12409
NCBI Taxonomy refs (TaxIDs): 520
Show glycosyltransferases
There is only one chemically distinct structure:
Found 
report error