Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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BMRB Entry 21034

Title: Solution structure of Lewisx (Gal-beta1,4-[Fuc-alpha1,3-]GlcNAc-beta-OMe) at 277 K   PubMed: 28654715

Authors: Aeschbacher, Thomas; Allain, Frederic; Schubert, Mario

Citation: Aeschbacher, Thomas; Zierke, Mirko; Smiesko, Martin; Collot, Mayeul; Mallet, Jean-Maurice; Ernst, Beat; Allain, Frederic H-T; Schubert, Mario. "A Secondary Structural Element in a Wide Range of Fucosylated Glycoepitopes."  Chemistry 23, 11598-11610 (2017).

Assembly members:
SUGAR_(3-MER), polymer, 3 residues, 543.521 Da.

Natural source:   Common Name: Human   Taxonomy ID: 9606   Superkingdom: Eukaryota   Kingdom: Metazoa   Genus/species: Homo sapiens

Experimental source:   Production method: chemical synthesis

Entity Sequences (FASTA):

Data typeCount
13C chemical shifts41
1H chemical shifts57

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
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Entity Assembly IDEntity NameEntity ID
1Lewisx methyl glycoside1


Entity 1, Lewisx methyl glycoside 3 residues - 543.521 Da.

branched trisaccharide



sample_1: SUGAR (3-MER) 3.7 mM; D2O 100%

sample_2: SUGAR (3-MER) 3.7 mM; H2O 95%; D2O 5%

sample_conditions_1: pH: 7; temperature: 277 K

sample_conditions_2: pH: 7; temperature: 293 K


NameSampleSample stateSample conditions
2D 1H-13C HSQCsample_1isotropicsample_conditions_1
2D 1H-1H TOCSYsample_1isotropicsample_conditions_1
2D 1H-1H NOESYsample_1isotropicsample_conditions_1
2D 1H-1H NOESYsample_2isotropicsample_conditions_1
2D 1H-13C HSQCsample_1isotropicsample_conditions_1
2D 1H-13C HMQC-COSYsample_1isotropicsample_conditions_1
2D 1H-13C HSQC long rangesample_1isotropicsample_conditions_1
2D 1H-1H TOCSYsample_1isotropicsample_conditions_1
2D 1H-13C HSQCsample_1isotropicsample_conditions_2


TOPSPIN, Bruker Biospin - collection, processing

SPARKY, Goddard - chemical shift assignment

CYANA, Guntert, Mumenthaler and Wuthrich - structure solution

AMBER, Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm - refinement, structure solution

NMR spectrometers:

  • Bruker Avance 900 MHz
  • Bruker Avance 600 MHz
  • Bruker Avance 500 MHz

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