BMRB Entry 5301

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR5301

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title: Principles of Mucin Architecture: Structural Studies on Synthetic Glycopeptides Bearing Clustered Mono-,Di, Tri-, and Hexasacchraride Glycodomains PubMed: 12175243

Deposition date: 2002-02-25 Original release date: 2008-07-17

Authors: Coltart, D.; Royyuru, A.; Williams, L.; Glunz, P.; Sames, D.; Kuduk, S.; Schwarz, J.; Chen, X.-T.; Danishefsky, S.; Live, D.

Citation: Coltart, D.; Royyuru, A.; Williams, L.; Glunz, P.; Sames, D.; Kuduk, S.; Schwarz, J.; Chen, X.-T.; Danishefsky, S.; Live, D.. "Principles of Mucin Architecture: Structural Studies on Synthetic Glycopeptides Bearing Clustered Mono-,Di, Tri-, and Hexasacchraride Glycodomains" J. Am. Chem. Soc. 124, 9833-9844 (2002).

Assembly members:
Leukosialin (CD43) fragment, polymer, 6 residues, Formula weight is not available
A2G, non-polymer, 221.208 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):
Leukosialin (CD43) fragment: XSTTAV

Data sets:

assigned_chemical_shifts
- shift_set_1

Data type	Count
13C chemical shifts	14
1H chemical shifts	30

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	Leukosialin (CD43) fragment	1
2	N-ACETYL-2-DEOXY-2-AMINO-GALACTOSE, 1	2
3	N-ACETYL-2-DEOXY-2-AMINO-GALACTOSE, 2	2
4	N-ACETYL-2-DEOXY-2-AMINO-GALACTOSE, 3	2

Entities:

Entity 1, Leukosialin (CD43) fragment 6 residues - Formula weight is not available

1

ACE

SER

THR

ALA

VAL

Entity 2, N-ACETYL-2-DEOXY-2-AMINO-GALACTOSE, 1 - C8 H15 N O6 - 221.208 Da.

1

A2G

Samples:

sample_1: Leukosialin (CD43) fragment 10 mM; N-ACETYL-2-DEOXY-2-AMINO-GALACTOSE 30 mM; H2O 90%; D2O 10%

sample_cond_1: pH: 4.5; pressure: 1 atm; temperature: 291 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D NOESY	sample_1	not available	sample_cond_1
3D TOCSY-NOESY	sample_1	not available	sample_cond_1

Software:

VNMR v6.1 - collection, data analysis

NMRPipe v2.1 - data analysis

X-PLOR v98 - refinement

NMR spectrometers:

Varian INOVA 800 MHz