Molecular Modeling Study of the Carbohydrate Region of the Endotoxin from Burkholderia cenocepacia ET‐12
In this work we define the solution conformation of the saccharide of a lipopolysaccharide molecule extracted from a clinical isolate strain of the human opportunistic pathogen Burkholderia cenocepacia. The conformational behavior has been explored by means of NMR spectroscopy, NOE-based conformational analysis, molecular modeling (MM), and molecular dynamics (MD) studies. The results indicate a remarkable rigidity of the inner core region, ascribable to the structural motifs essential for bacterial surviving, which markedly contributes to the strength, stability, and rigidity of the cellular membrane. On the other hand, the monosaccharide residues extending from the inner core to the outer core region show significant flexibility and can be the target of recognition and binding of endogenous and host-released proteins. This study sheds light on the three dimensional arrangement of Burkholderia LPS and is an important step toward developing a structure–function relationship analysis of the virulence factor that is responsible for the severe pathogenicity Burkholderia.