BMRB Entry 50633

Title:
NMR data of gallium binding peptide M3 (without gallium)
Deposition date:
2020-12-09
Original release date:
2021-05-27
Authors:
Lanikova, Alice; Zidek, Lukas
Citation:

Citation: Taylor, Corey; Schonberger, Nora; Lanikova, Alice; Patzschke, Michael; Drobot, Bjorn; Zidek, Lukas; Lederer, Franziska. "Investigation of the structure and dynamics of Gallium binding to high-affinity peptides elucidated by multi-scale simulation, quantum chemistry, NMR and ITC"  Phys. Chem. Chem. Phys. 23, 8618-8632 (2021).
PubMed: 33876023

Assembly members:

Assembly members:
entity_1, polymer, 12 residues, 1362.51 Da.

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: HTCHIQSCDHLA

Data sets:
Data typeCount
13C chemical shifts22
1H chemical shifts74

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
  • Hide all

Assembly:

Entity Assembly IDEntity NameEntity ID
1M3 peptide1

Entities:

Entity 1, M3 peptide 12 residues - 1362.51 Da.

1   HISTHRCYSHISILEGLNSERCYSASPHIS
2   LEUALA

Samples:

sample_1: sodium azide 0.02%; sodium chloride 150 mM; TFA 0.5 mM; peptide 0.5 mM; D2O 10%

sample_conditions_1: pH: 3; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-13C HSQCsample_1isotropicsample_conditions_1
2D 1H-1H NOESYsample_1isotropicsample_conditions_1
2D 1H-1H TOCSYsample_1isotropicsample_conditions_1

Software:

NMRPipe - processing

NMRFAM-SPARKY - chemical shift assignment, data analysis

TOPSPIN - collection

NMR spectrometers:

  • Bruker AVANCE III 600 MHz
  • Bruker AVANCE III 850 MHz
  • Bruker AVANCE III 950 MHz