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Taxonomic group: bacteria / Proteobacteria (Phylum: Proteobacteria)
Host organism: Homo sapiens
Associated disease: cystic fibrosis (CF) [ICD11: CA25

]

Publication DOI: 10.1002/ejoc.201100600
Journal NLM ID: 9805750
Publisher: Wiley-VCH
Correspondence: silipo

unina.it
Institutions: Dipartimento di Chimica Organica e Biochimica, Università di Napoli 'Federico II', Complesso Universitario Monte S. Angelo,Via Cintia 4, 80126 Napoli, Italy

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.

carbohydrates, Oligosaccharides, structure elucidation, conformation analysis, molecular modeling

Structure type: oligomer
Location inside paper: p.5115, fig. 1, p.5119, table 1, b)
Contained glycoepitopes: IEDB_130650,IEDB_130670,IEDB_135607,IEDB_135609,IEDB_136105,IEDB_136906,IEDB_137472,IEDB_140087,IEDB_140088,IEDB_140090,IEDB_141794,IEDB_142488,IEDB_144998,IEDB_146664,IEDB_151528,IEDB_190606,IEDB_2189047,IEDB_225177,IEDB_226811,IEDB_885823,IEDB_983931,SB_192,SB_7

Methods: 1H NMR, NMR-2D, conformation analysis, MD simulations, NMR-1D
3D data: 3D data, molecular modeling

Related record ID(s): 27037
NCBI Taxonomy refs (TaxIDs): 95486
Reference(s) to other database(s): GTC:G34138UB
Show glycosyltransferases

There is only one chemically distinct structure:

CC(=O)N[C@H]1[C@H](OC[C@H](O)[C@H]2O[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)O[C@@H]3O[C@@H]3[C@H](O)[C@@H](O[C@@H]4[C@H](O)[C@@H](O[C@@H]5[C@H](O[C@@]6(C(=O)O)O[C@H]([C@H](O)CO[C@H]7OC[C@H](N)[C@H](O)[C@H]7O)[C@H](O)[C@H](O)[C@@H]6O)C[C@](O)(C(=O)O)O[C@@H]5[C@H](O)CO)O[C@H]([C@@H](O)CO)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)O[C@H]([C@@H](O)CO[C@H]4O[C@H]([C@@H](O)CO[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O)[C@@H]4O)[C@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@H](C)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O

SVG MW SMILES 3D mol Ionize