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Taxonomic group: bacteria / Proteobacteria (Phylum: Proteobacteria)
Associated disease: infection due to Escherichia coli [ICD11: XN6P4

]

NCBI PubMed ID: 8122220
Publication DOI: 10.1016/j.bpj.2016.12.006
Journal NLM ID: 0370626
Publisher: Cambridge, MA: Cell Press
Correspondence: wonpil

lehigh.edu
Institutions: Center for Membrane and Cell Physiology, University of Virginia School of Medicine, Charlottesville, Virginia, Department of Molecular Physiology and Biological Physics, University of Virginia School of Medicine, Charlottesville, Virginia, Department of Biological Sciences, Lehigh University, Bethlehem, Pennsylvania, Bioengineering Program, Lehigh University, Bethlehem, Pennsylvania

The outer membrane (OM) of Gram-negative bacteria is composed of lipopolysaccharide (LPS) in the outer leaflet and phospholipids in the inner leaflet. The outer membrane protein H (OprH) of Pseudomonas aeruginosa provides an increased stability to the OMs by directly interacting with LPS. Here we report the influence of various P. aeruginosa and, for comparison, Escherichia coli LPS environments on the physical properties of the OMs and OprH using all-atom molecular dynamics simulations. The simulations reveal that although the P. aeruginosa OMs are thinner hydrophobic bilayers than the E. coli OMs, which is expected from the difference in the acyl chain length of their lipid A, this effect is almost imperceptible around OprH due to a dynamically adjusted hydrophobic match between OprH and the OM. The structure and dynamics of the extracellular loops of OprH show distinct behaviors in different LPS environments. Including the O-antigen greatly reduces the flexibility of the OprH loops and increases the interactions between these loops and LPS. Furthermore, our study shows that the interactions between OprH and LPS mainly depend on the secondary structure of OprH and the chemical structure of LPS, resulting in distinctive patterns in different LPS environments.

Lipopolysaccharide, structure, O-antigen, Pseudomonas aeruginosa, lipid A, molecular dynamics, gram negative bacteria, outer membrane, phospholipid, outer membrane protein, molecular dynamics simulation

Structure type: oligomer
Location inside paper: Fig.S1A, E. coli K-12 core
Trivial name: R-LPS
Compound class: LOS, LPS
Contained glycoepitopes: IEDB_130650,IEDB_130659,IEDB_130670,IEDB_133751,IEDB_135394,IEDB_135515,IEDB_136906,IEDB_137472,IEDB_140088,IEDB_140529,IEDB_141794,IEDB_141807,IEDB_142488,IEDB_144998,IEDB_146664,IEDB_150908,IEDB_151528,IEDB_151531,IEDB_176772,IEDB_190606,IEDB_2189047,IEDB_226811,IEDB_232584,IEDB_534864,IEDB_983931,SB_192,SB_7

Methods: NMR, MD simulations
3D data: 3D data, interaction membrane proteins with lipid molecules

Related record ID(s): 11930, 12160, 12162, 12163
NCBI Taxonomy refs (TaxIDs): 83333
Show glycosyltransferases

There is only one chemically distinct structure:

CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](CO[C@]2(C(=O)O)C[C@@H](O[C@]3(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O3)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](OP(=O)(O)O)[C@H](O[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](OP(=O)(O)O)[C@H](O[C@H]5O[C@H](CO[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](CO[C@H]7O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]7O)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@@H]([C@H](O)CO)O2)O[C@@H](OC[C@H]2O[C@H](OP(=O)(O)O)[C@H](NC(=O)CC(O)CCCCCCCCCCC)[C@@H](OC(=O)CC(O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC

SVG MW SMILES 3D mol Ionize