NMR chemical shifts prediction of glycopeptides and glycoproteins aided by the computer program CASPER

• In posttranslational modifications of proteins and peptides by glycosylation the two major classes are N-linked and O-linked glycans. The sugar residue proximal to the peptide chain is in N-glycans linked to l-asparagine and in O-linked glycans it is linked to either l-serine, l-threonine or l-tyrosine, although other amino acids may be glycosylated. Identifying and assigning the 1H and 13C NMR chemical shifts of these glycoconjugates are a prerequisite for structural characterization as well as for subsequent conformational and interaction studies thereof. The web-based computer program CASPER (http://www.casper.organ.su.se/casper) is a tool that provides prediction of 1H and 13C NMR chemical shift for glycans, as well as those linked to l-Asn, l-Ser, l-Thr or l-Tyr, for which the predicted NMR chemical shifts of the glycan show good agreement to those from NMR experiments of glycopeptides and glycoproteins. This highlights that an approximation in which a single amino acid is present at the reducing end of the glycan structure is sufficient to predict NMR data well, as shown for different N-linked and O-linked glycans of various complexity.

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NATURVETENSKAP  -- Kemi -- Organisk kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences -- Organic Chemistry (hsv//eng)

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