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Taxonomic group: bacteria / Proteobacteria (Phylum: Proteobacteria)
Associated disease: infection due to Shigella flexneri [ICD11: XN7Y2

]

NCBI PubMed ID: 27317625
Publication DOI: 10.1002/jcc.24428
Journal NLM ID: 9878362
Correspondence: mkuttel

cs.uct.ac.za
Institutions: Department of Computer Science, University of Cape Town, Cape Town, 7701, South Africa, Department of Organic Chemistry, Arrhenius Laboratory, Stockholm University, Stockholm, S-106 91, Sweden

CarbBuilder is a portable software tool for producing three-dimensional molecular models of carbohydrates from the simple text specification of a primary structure. CarbBuilder can generate a wide variety of carbohydrate structures, ranging from monosaccharides to large, branched polysaccharides. Version 2.0 of the software, described in this article, supports monosaccharides of both mammalian and bacterial origin and a range of substituents for derivatization of individual sugar residues. This improved version has a sophisticated building algorithm to explore the range of possible conformations for a specified carbohydrate molecule. Illustrative examples of models of complex polysaccharides produced by CarbBuilder demonstrate the capabilities of the software. CarbBuilder is freely available under the Artistic License 2.0 from https://people.cs.uct.ac.za/~mkuttel/Downloads.html

carbohydrate, Shigella flexneri, carbohydrate structure, polysaccharide conformation, 3D model, C.Albicans, CarbBuilder, molecular models

Structure type: polymer chemical repeating unit
Location inside paper: p.2102, table 3, 4b
Compound class: O-polysaccharide, O-antigen
Contained glycoepitopes: IEDB_125613,IEDB_125614,IEDB_127514,IEDB_130422,IEDB_133752,IEDB_133753,IEDB_133754,IEDB_135813,IEDB_136105,IEDB_137340,IEDB_141807,IEDB_141815,IEDB_141816,IEDB_142488,IEDB_143253,IEDB_144998,IEDB_146664,IEDB_151531,IEDB_153213,IEDB_225177,IEDB_885823,IEDB_983931,SB_192

Methods: molecular modeling, CarbBuilder
3D data: 3D models of carbohydrate molecules produced by CarbBuilder

Related record ID(s): 11336, 11750, 11751, 11752, 11753, 11754, 11755, 11756, 11757, 11758, 11759, 11760, 11761, 11763, 11764, 11765, 11766, 11767
NCBI Taxonomy refs (TaxIDs): 623
Reference(s) to other database(s): GTC:G36735BW, GlycomeDB:37319
Show glycosyltransferases

There is only one chemically distinct structure:

[*]O[C@H]1[C@H](O[C@H]2[C@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@@H](O[C@@H]4[C@@H](NC(C)=O)[C@H]([*])O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@@H]3OC(C)=O)O[C@@H](C)[C@H](O)[C@H]2O)O[C@@H](C)[C@H](O)[C@H]1O

SVG MW SMILES 3D mol Ionize