onr:"swepub:oai:DiVA.org:su-196445"
Search: onr:"swepub:oai:DiVA.org:su-196445" > Escherichia coli O1...
- 1 of 1
- Previous record
- Next record
- To hitlist
Escherichia coli O176 LPS structure and dynamics : A NMR spectroscopy and MD simulation study
- Patel, Dhilon S. (author)
-
- Blasco, Pilar (author)
- Stockholms universitet,Institutionen för organisk kemi
-
- Widmalm, Göran (author)
- Stockholms universitet,Institutionen för organisk kemi
- show more...
- Im, Wonpil (author)
- show less...
- (creator_code:org_t)
- Elsevier BV, 2020
- 2020
- English.
- In: Current Research in Structural Biology. - : Elsevier BV. - 2665-928X. ; 2, s. 79-88
- Journal article (peer-reviewed)
Abstract
Subject headings
Close
- A lipopolysaccharide (LPS) molecule is a key component of the bacterial outer membrane used to protect the bacterium and to interact with the environment. To gain insight into its function, the study of the LPS conformation and dynamics at the molecular and cellular levels is necessary, but these highly diverse and dynamic membrane-LPS systems are difficult to study. In this work, by using NMR spectroscopy and molecular dynamics (MD) simulations, we determined the conformational preferences of an E. coli O176 O-antigen polysaccharide at the atomic level. Moreover, we analyzed the use of non-uniform sampling (NUS) for the acquisition of high dynamic range spectra, like H-1,H-1-NOESY NMR experiments. A comparison of the effective transglycosidic distances derived from conventional uniformly sampled and NUS H-1,H-1-NOESY data showed high similarity under equal measuring time conditions. Furthermore, the experimentally derived internuclear distances of the O-antigen polysaccharide with ten repeating units (RUs) showed very good agreement to those calculated from the MD simulations of the same O-antigen polysaccharide in solution. Analysis of the LPS bilayer simulations with five and with ten RUs revealed that, although similar with respect to populated states in solution, the O-antigen in LPS bilayers had more extended chains as a result of spatial limitations due to close packing. Additional MD simulations of O-antigen polysaccharides from E. coli O6 (branched repeating unit) and O91 (negatively charged linear repeating unit) in solution and LPS bilayers were performed and compared to those of O176 (linear polymer). For all three O-antigens, the ensemble of structures present for the polysaccharides in solution were consistent with the results from their H-1,H-1-NOESY experiments. In addition, the similarities between the O-antigen on its own and as a constituent of the full LPS in bilayer environment makes it possible to realistically describe the LPS conformation and dynamics from the MD simulations.
Subject headings
- NATURVETENSKAP -- Biologi (hsv//swe)
- NATURAL SCIENCES -- Biological Sciences (hsv//eng)
Publication and Content Type
- ref (subject category)
- art (subject category)
Find in a library
- Current Research in Structural Biology (Search for host publication in LIBRIS)
To the university's database
- 1 of 1
- Previous record
- Next record
- To hitlist
Find more in SwePub
- By the author/editor
- Patel, Dhilon S.
- Blasco, Pilar
- Widmalm, Göran
- Im, Wonpil
- About the subject
-
- NATURAL SCIENCES
- NATURAL SCIENCES
- and Biological Scien ...
- Articles in the publication
- Current Research ...
- By the university
- Stockholm University
Search outside SwePub
- Extend your search to:
- Google Book Search
- Google Scholar
Kungliga biblioteket hanterar dina personuppgifter i enlighet med EU:s dataskyddsförordning (2018), GDPR. Läs mer om hur det funkar här.
Så här hanterar KB dina uppgifter vid användning av denna tjänst.
- Copyright © LIBRIS - National Library Systems
- LIBRIS.kb.se
