BMRB Entry 50886

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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/BMR50886
MolProbity Validation Chart

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Title:
Exenatide peptide
Deposition date:
2021-04-09
Original release date:
2021-05-03
Authors:
Mishra, Subrata; Bhavaraju, Sitaram
Citation:

Citation: Mishra, Subrata; Bhavaraju, Sitaram; Schmidt, Dale; Carrick, Kevin. "Facilitated structure verification of the biopharmaceutical peptide exenatide by 2D heteronuclear NMR maps"  J. Pharm. Biomed. Anal. 203, 114136-114136 (2021).
PubMed: 34087552

Assembly members:

Assembly members:
entity_1, polymer, 40 residues, Formula weight is not available

Natural source:

Natural source:   Common Name: not available   Taxonomy ID: not available   Superkingdom: not available   Kingdom: not available   Genus/species: not available not available

Experimental source:

Experimental source:   Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: HGEGTFTSDLSKQMEEEAVR LFIEWLKNGGPSSGAPPPSX

Data sets:
Data typeCount
13C chemical shifts146
15N chemical shifts38
1H chemical shifts235

Additional metadata:

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

Entity Assembly IDEntity NameEntity ID
1Exenatide peptide1

Entities:

Entity 1, Exenatide peptide 40 residues - Formula weight is not available

1   HISGLYGLUGLYTHRPHETHRSERASPLEU
2   SERLYSGLNMETGLUGLUGLUALAVALARG
3   LEUPHEILEGLUTRPLEULYSASNGLYGLY
4   PROSERSERGLYALAPROPROPROSERNH2

Samples:

sample_1: Exenatide 13.0 mM; sodium phosphate 20 mM; TFE, [U-99% 2H], 30 % v/v; D2O, [U-99% 2H], 10 % v/v; H2O 60 % v/v; DSS 0.01 mg/mL

sample_conditions_1: ionic strength: 20 mM; pH: 5.35; pressure: 1 atm; temperature: 315 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-13C HSQCsample_1isotropicsample_conditions_1
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
2D 1H-13C HSQC TOCSYsample_1isotropicsample_conditions_1
2D 1H-15N HSQC TOCSYsample_1isotropicsample_conditions_1
2D 1H-13C HMBC (carbonyl selective)sample_1isotropicsample_conditions_1

Software:

SPARKY - chemical shift assignment

NMR spectrometers:

  • Bruker AVANCE III 600 MHz

Download HSQC peak lists in one of the following formats:
CSV: Backbone or all simulated peaks
SPARKY: Backbone or all simulated peaks