BMRB Entry 17875

Name: Mono-O-GalNAc glycosylated Mucin sequence based on MUC2 Mucin glycoprotein tandem repeat
Published: 2012-03-27

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PDB ID: 2li2
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR17875
MolProbity Validation Chart

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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title: Mono-O-GalNAc glycosylated Mucin sequence based on MUC2 Mucin glycoprotein tandem repeat PubMed: 22444368

Deposition date: 2011-08-18 Original release date: 2012-03-27

Authors: Borgert, Andrew; Heimburg-Molinaro, Jamie; Lasanajak, Yi; Ju, Tongzhong; Liu, Mian; Thompson, Pamela; Ragupathi, Govind; Barany, George; Cummings, Richard; Smith, David; Live, David

Citation: Borgert, Andrew; Heimburg-Molinaro, Jamie; Song, Xuezheng; Lasanajak, Yi; Ju, Tongzhong; Liu, Mian; Thompson, Pamela; Ragupathi, Govind; Barany, George; Smith, David; Cummings, Richard; Live, David. "Deciphering structural elements of mucin glycoprotein recognition." ACS Chem. Biol. 7, 1031-1039 (2012).

Assembly members:
MUC2_Mucin_Domain_Peptide, polymer, 9 residues, 781.948 Da.
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):
MUC2_Mucin_Domain_Peptide: XPTTTPLKX

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	42
15N chemical shifts	6
1H chemical shifts	64

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	MUC2_Mucin_Domain_Peptide	1
2	SUGAR (N-ACETYL-2-DEOXY-2-AMINO-GALACTOSE)	2

Entities:

Entity 1, MUC2_Mucin_Domain_Peptide 9 residues - 781.948 Da.

Sugar (N-ACETYL-2-DEOXY-2-AMINO-GALACTOSE) Group alpha-O linked to N-terminal THR

1

ACE

PRO

THR

PRO

LEU

LYS

NH2

Entity 2, SUGAR (N-ACETYL-2-DEOXY-2-AMINO-GALACTOSE) - C8 H15 N O6 - 221.208 Da.

1

A2G

Samples:

sample_h2o: MUC2 Mucin Domain Peptide2 – 10 mM; SUGAR (N-ACETYL-2-DEOXY-2-AMINO-GALACTOSE)2 – 10 mM; H2O 90%; D2O 10%

sample_d2o: MUC2 Mucin Domain Peptide2 – 10 mM; SUGAR (N-ACETYL-2-DEOXY-2-AMINO-GALACTOSE)2 – 10 mM; D2O 100%

sample_conditions_all: ionic strength: 0 M; pH: 4.5; pressure: 1 atm; temperature: 273 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-1H NOESY	sample_h2o	isotropic	sample_conditions_all
2D 1H-1H NOESY	sample_d2o	isotropic	sample_conditions_all
3D TOCSY-NOESY	sample_h2o	isotropic	sample_conditions_all
2D 1H-15N HSQC	sample_h2o	isotropic	sample_conditions_all
2D 1H-13C HSQC	sample_h2o	isotropic	sample_conditions_all
2D 1H-1H TOCSY	sample_h2o	isotropic	sample_conditions_all
2D 1H-1H COSY	sample_h2o	isotropic	sample_conditions_all
2D 1H-1H COSY	sample_d2o	isotropic	sample_conditions_all
2D 1H-13C HMBC	sample_h2o	isotropic	sample_conditions_all

Software:

CNS, Brunger A. T. et.al. - structure solution

NMR spectrometers:

Varian INOVA 600 MHz
Varian INOVA 800 MHz
Varian INOVA 900 MHz

Download simulated HSQC data in one of the following formats:
CSV: Backbone or all simulated shifts
SPARKY: Backbone or all simulated shifts