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
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NMR-STAR v3 text file.
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Title: Solution NMR structure of uperin 3.5 in SDS micelles PubMed: 35032115
Deposition date: 2021-09-05 Original release date: 2022-06-24
Authors: Rosengren, K.; Armstrong, D.
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).
Assembly members:
entity_1, polymer, 18 residues, 1782.181 Da.
Natural source: Common Name: Australian toadlet Taxonomy ID: 104954 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Uperoleia mjobergii
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
entity_1: GVGDLIRKAVSVIKNIVX
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 60 |
| 15N chemical shifts | 16 |
| 1H chemical shifts | 135 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | unit_1 | 1 |
Entities:
Entity 1, unit_1 18 residues - 1782.181 Da.
| 1 | GLY | VAL | GLY | ASP | LEU | ILE | ARG | LYS | ALA | VAL | ||||
| 2 | SER | VAL | ILE | LYS | ASN | ILE | VAL | NH2 |
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:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_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 shifts
SPARKY: Backbone
or all simulated shifts