BMRB

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 17872

Title: Di-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: humans   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:
Data typeCount
13C chemical shifts43
15N chemical shifts7
1H chemical shifts75

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
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Assembly:

Entity Assembly IDEntity NameEntity ID
1MUC2_Mucin_Domain_Peptide1
2A2G, 12
3A2G, 22

Entities:

Entity 1, MUC2_Mucin_Domain_Peptide 9 residues - 781.948 Da.

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

1   XPROTHRTHRTHRPROLEULYSX

Entity 2, A2G, 1 - C8 H15 N O6 - 221.208 Da.

1   A2G

Samples:

sample_h2o: MUC2_Mucin_Domain_Peptide2 – 10 mM; A2G2 – 10 mM; H2O 90%; D2O 10%

sample_d2o: MUC2_Mucin_Domain_Peptide2 – 10 mM; A2G2 – 10 mM; D2O 100%

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

Experiments:

NameSampleSample stateSample conditions
2D 1H-1H NOESYsample_d2oisotropicsample_conditions_all
3D TOCSY-NOESYsample_h2oisotropicsample_conditions_all
2D 1H-15N HSQCsample_h2oisotropicsample_conditions_all
2D 1H-13C HSQCsample_h2oisotropicsample_conditions_all
2D 1H-1H TOCSYsample_h2oisotropicsample_conditions_all
2D 1H-1H COSYsample_d2oisotropicsample_conditions_all
2D 1H-13C HMBCsample_h2oisotropicsample_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