BMRB Entry 30945

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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/BMR30945
MolProbity Validation Chart

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Title:
Solution NMR structure of uperin 3.5 in SDS micelles
Deposition date:
2021-09-05
Original release date:
2022-06-24
Authors:
Rosengren, K.; Armstrong, D.
Citation:

Citation: Prasad, A.; Tiwari, C.; Ray, S.; Holden, S.; Armstrong, D.; Rosengren, K.; Rodger, A.; Panwar, A.; Martin, L.. "Secondary Structure Transitions for a Family of Amyloidogenic, Antimicrobial Uperin 3 Peptides in Contact with Sodium Dodecyl Sulfate"  Chempluschem 87, e202100408-e202100408 (2022).
PubMed: 35032115

Assembly members:

Assembly members:
entity_1, polymer, 18 residues, 1782.181 Da.

Natural source:

Natural source:   Common Name: Australian toadlet   Taxonomy ID: 104954   Superkingdom: Eukaryota   Kingdom: Metazoa   Genus/species: Uperoleia mjobergii

Experimental source:

Experimental source:   Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: GVGDLIRKAVSVIKNIVX

Data sets:
Data typeCount
13C chemical shifts60
15N chemical shifts16
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 18 residues - 1782.181 Da.

1   GLYVALGLYASPLEUILEARGLYSALAVAL
2   SERVALILELYSASNILEVALNH2

Samples:

sample_1: uperin 3.5 2 mg/mL; SDS, [U-100% 2H], 100 mM

sample_conditions_1: ionic strength: 0 mM; pH: 5.25; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-1H NOESYsample_1isotropicsample_conditions_1
2D 1H-1H TOCSYsample_1isotropicsample_conditions_1
2D 1H-13C HSQCsample_1isotropicsample_conditions_1
2D 1H-15N HSQCsample_1isotropicsample_conditions_1

Software:

TopSpin, Bruker Biospin - collection, processing

CARA, Keller and Wuthrich - chemical shift assignment

CYANA, Guntert, Mumenthaler and Wuthrich - refinement, structure calculation

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