BMRB Entry 19748
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR19748
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Title: Solution structure of Lactodifucotetraose (LDFT) beta anomer
Deposition date: 2014-01-22 Original release date: 2016-06-29
Authors: Schubert, Mario; Allain, Frederic
Citation: Aeschbacher, Thomas; Zierke, Mirko; Smiesko, Martin; Allain, Frederic; Schubert, Mario. "Fucosylated glycans" Not known ., .-..
Assembly members:
SUGAR_(4-MER), polymer, 4 residues, 634.584 Da.
Natural source: Common Name: Human Taxonomy ID: 9606 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Homo sapiens
Experimental source: Production method: chemical synthesis Host organism: Carbosynth (vendor)
Entity Sequences (FASTA):
SUGAR_(4-MER): XXXX
- assigned_chemical_shifts
Data type | Count |
13C chemical shifts | 24 |
1H chemical shifts | 30 |
Additional metadata:
Assembly:
Entity Assembly ID | Entity Name | Entity ID |
---|---|---|
1 | SUGAR (4-MER) | 1 |
Entities:
Entity 1, SUGAR (4-MER) 4 residues - 634.584 Da.
The polymer type "GLYCAN" would fit much better. This entry consists of D and L sugars. the molecule is: FUC-alpha1,2-GAL-beta1,4-[FUC-alpha1,3]-BGC-beta-OH The BGC is covalently linked to Fuc and Gal. The GAL is covalently linked to Fuc and BGC. The two Fuc units are covalently linked either to BGC or GAL.
1 | BGC | GAL | FUC | FUC |
Samples:
sample_1: SUGAR (4-MER) 3.2 mM
sample_conditions_1: ionic strength: 0 M; pH: 7; pressure: 1 atm; temperature: 275 K
Experiments:
Name | Sample | Sample state | Sample conditions |
---|---|---|---|
2D 1H-13C HSQC | sample_1 | isotropic | sample_conditions_1 |
2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_1 |
2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
Software:
TOPSPIN, Bruker Biospin - collection
SPARKY, Goddard - chemical shift assignment, peak picking
CYANA, Guntert, Mumenthaler and Wuthrich - structure solution
AMBER, Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman - refinement
NMR spectrometers:
- Bruker Avance 900 MHz