Taxonomic group: bacteria / Proteobacteria
(Phylum: Proteobacteria)
Associated disease: infection due to Klebsiella [ICD11:
XN620 
]
NCBI PubMed ID: 21621752Publication DOI: 10.1016/j.carres.2011.04.033Journal NLM ID: 0043535Publisher: Elsevier
Correspondence: G. Widmalm <gw
organ.su.se>
Institutions: Department of Organic Chemistry, Arrhenius Laboratory, Stockholm University, Stockholm, Sweden
The computer program casper uses (1)H and (13)C NMR chemical shift data of mono- to trisaccharides for the prediction of chemical shifts of oligo- and polysaccharides. In order to improve the quality of these predictions the (1)H and (13)C, as well as (31)P when applicable, NMR chemical shifts of 30 mono-, di-, and trisaccharides were assigned. The reducing sugars gave two distinct sets of NMR resonances due to the α- and β-anomeric forms. In total 35 (1)H and (13)C NMR chemical shift data sets were obtained from the oligosaccharides. One- and two-dimensional NMR experiments were used for the chemical shift assignments and special techniques were employed in some cases such as 2D (1)H,(13)C-HSQC Hadamard Transform methodology which was acquired approximately 45 times faster than a regular t(1) incremented (1)H,(13)C-HSQC experiment and a 1D (1)H,(1)H-CSSF-TOCSY experiment which was able to distinguish spin-systems in which the target protons were only 3.3Hz apart. The (1)H NMR chemical shifts were subsequently refined using total line-shape analysis with the PERCH NMR software. The acquired NMR data were then utilized in the casper program (http://www.casper.organ.su.se/casper/) for NMR chemical shift predictions of the O-antigen polysaccharides from Klebsiella O5, Shigella flexneri serotype X, and Salmonella arizonae O62. The data were compared to experimental data of the polysaccharides from the two former strains and the lipopolysaccharide of the latter strain showing excellent agreement between predicted and experimental (1)H and (13)C NMR chemical shifts.
Lipopolysaccharide, chemical shift prediction, chemical shift filter, Hadamard matrix
Structure type: polymer chemical repeating unit
Location inside paper: p.1316, fig.5
Trivial name: mannan
Compound class: O-polysaccharide, O-antigen
Contained glycoepitopes: IEDB_130701,IEDB_136104,IEDB_137485,IEDB_140116,IEDB_142357,IEDB_143632,IEDB_144983,IEDB_144995,IEDB_152206,IEDB_164479,IEDB_2278480,IEDB_983930,SB_136,SB_196,SB_197,SB_44,SB_67,SB_72
Methods: 13C NMR, 1H NMR, NMR-2D, 31P NMR, NMR-1D, computer analysis with CASPER
Related record ID(s): 26948, 26949, 26950, 26951, 26952, 26953, 26954, 26955, 26956, 26957, 26958, 26959, 26960, 26961, 26962, 26963, 26964, 26965, 26966, 26967, 26968, 26969, 26970, 26971, 26972
NCBI Taxonomy refs (TaxIDs): 576Reference(s) to other database(s): GTC:G40440IC, GlycomeDB:
27903
Show glycosyltransferases
There is only one chemically distinct structure:
Found 
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