BMRB Entry 31236

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR31236

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Title:
LR4-814 peptide NMR structure
Deposition date:
2025-03-24
Original release date:
2025-04-03
Authors:
Fry, D.; Burk, M.
Citation:

Citation: Burk, M.. "Overcoming checkpoint inhibitor resistance with potent, selective dual avb6/8 inhibitors based on engineered lasso peptides"  .

Assembly members:

Assembly members:
entity_1, polymer, 20 residues, 2216.432 Da.

Natural source:

Natural source:   Common Name: not available   Taxonomy ID: 32630   Superkingdom: not available   Kingdom: not available   Genus/species: synthetic construct

Experimental source:

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: GGKGHVPEYFVRGDLQSFYG

Data sets:
Data typeCount
13C chemical shifts71
15N chemical shifts22
1H chemical shifts135

Additional metadata:

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

Entity Assembly IDEntity NameEntity ID
1unit_11

Entities:

Entity 1, unit_1 20 residues - 2216.432 Da.

1   GLYGLYLYSGLYHISVALPROGLUTYRPHE
2   VALARGGLYASPLEUGLNSERPHETYRGLY

Samples:

sample_1: LR4-814, [U-15N], 2.78 ± 0.05 mM

sample_conditions_1: ionic strength: 0 Not defined; pH: 5; pressure: 1 atm; temperature: 297 K

Experiments:

NameSampleSample stateSample conditions
1D 1Hsample_1isotropicsample_conditions_1
2D TOCSY (mix = 15 ms)sample_1isotropicsample_conditions_1
2D TOCSY (mix = 60 ms)sample_1isotropicsample_conditions_1
2D NOESY (mix = 200 ms)sample_1isotropicsample_conditions_1
2D 1H-15N sofastHMQCsample_1isotropicsample_conditions_1
3D 1H-1H-15N-NOESY-HSQC (mix = 200 ms)sample_1isotropicsample_conditions_1
2D 1H-13C HSQCsample_1isotropicsample_conditions_1

Software:

TopSpin, Bruker - data analysis

DYNAMO, Delaglio and Kuszewski - structure calculation

NMR spectrometers:

  • Bruker AVANCE NEO 700 MHz

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