BMRB Entry 21031

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR21031

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Title:
Solution structure of Lewis a [Gal-beta1_3-(Fuc-alpha1_4-)GlcNAc-beta-Me]
Deposition date:
2013-01-17
Original release date:
2017-08-30
Authors:
Schubert, Mario; Aeschbacher, Thomas; Allain, Frederic
Citation:

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).
PubMed: 28654715

Assembly members:

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

Natural source:

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

Experimental source:

Experimental source:   Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
Lewis_a_(3-MER): XXX

Data sets:
Data typeCount
13C chemical shifts20
1H chemical shifts29

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
  • Hide all

Assembly:

Entity Assembly IDEntity NameEntity ID
1Lewis a1

Entities:

Entity 1, Lewis a 3 residues - 543.521 Da.

it is a branched oligosaccharide with beta-D Galactose, beta-D-N-acetylgucosamine and alpha-L-fucose

1   MAGGALFUC

Samples:

sample_1: Gal-beta1_3-(Fuc-alpha1_4-)GlcNAc-beta-Me 3.7 mM; D2O 100%

sample_2: Gal-beta1_3-(Fuc-alpha1_4-)GlcNAc-beta-Me 3.7 mM; H2O 94%; D2O 6%

sample_conditions_1: pH: 7; temperature: 275 K

Experiments:

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 HSQC-COSYsample_1isotropicsample_conditions_1

Software:

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

NMR spectrometers:

  • Bruker Avance 500 MHz
  • Bruker Avance 900 MHz