BMRB Entry 30716
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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/BMR30716
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Title: Stigmurin PubMed: 33359395
Deposition date: 2020-01-22 Original release date: 2021-01-24
Authors: Rodrigues, S.; Resende, J.; Araujo, R.; Pedrosa, M.
Citation: Silva, A.; Rodrigues, S.; Santos, E.; Neto, M.; Rocha, H.; Silva-Junior, A.; Resende, J.; Araujo, R.; Pedrosa, M.. "NMR three-dimensional structure of the cationic peptide Stigmurin from Tityus stigmurus scorpion venom: In vitro antioxidant and in vivo antibacterial and healing activity" Peptides 137, 170478-170478 (2021).
Assembly members:
entity_1, polymer, 18 residues, 1795.173 Da.
Natural source: Common Name: scorpions Taxonomy ID: 50344 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Tityus stigmurus
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
entity_1: FFSLIPSLVGGLISAFKX
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 32 |
| 15N chemical shifts | 15 |
| 1H chemical shifts | 18 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | entity_1 | 1 |
Entities:
Entity 1, entity_1 18 residues - 1795.173 Da.
| 1 | PHE | PHE | SER | LEU | ILE | PRO | SER | LEU | VAL | GLY | ||||
| 2 | GLY | LEU | ILE | SER | ALA | PHE | LYS | NH2 |
Samples:
sample_1: Stigmurin 2.0 mM; DSS 1.0 mM
sample_conditions_1: pH: 7.0; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-1H NOESY | sample_1 | anisotropic | sample_conditions_1 |
| 2D 1H-1H TOCSY | sample_1 | anisotropic | sample_conditions_1 |
| 2D 1H-15N HSQC | sample_1 | anisotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_1 | anisotropic | sample_conditions_1 |
Software:
NMRView, Johnson, One Moon Scientific - chemical shift assignment, data analysis, peak picking
TopSpin, Bruker Biospin - collection
PROCHECK / PROCHECK-NMR, Laskowski, MacArthur, Smith, Jones, Hutchinson, Morris, Moss and Thornton - data analysis
MOLMOL, Koradi, Billeter and Wuthrich - data analysis
X-PLOR NIH, Schwieters, Kuszewski, Tjandra and Clore - geometry optimization, refinement, structure calculation
NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing
TALOS, Cornilescu, Delaglio and Bax - structure calculation
NMR spectrometers:
- Bruker AVANCE III 800 MHz