BMRB Entry 30342
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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/BMR30342
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Title: NMR structure of sea anemone toxin Kappa-actitoxin-Ate1a PubMed: 30109357
Deposition date: 2017-09-10 Original release date: 2018-09-06
Authors: Chin, Y.; Madio, B.; King, G.; Undheim, E.
Citation: Madio, Bruno; Peigneur, Steve; Chin, Yanni; Hamilton, Brett; Henriques, Sonia Troeira; Smith, Jennifer; Cristofori-Armstrong, Ben; Dekan, Zoltan; Boughton, Berin; Alewood, Paul; Tytgat, Jan; King, Glenn; Undheim, Eivind. "PHAB toxins: a unique family of predatory sea anemone toxins evolving via intra-gene concerted evolution defines a new peptide fold" Cell. Mol. Life Sci. 75, 4511-4524 (2018).
Assembly members:
sea anemone toxin Kappa-actitoxin-Ate1a, polymer, 18 residues, 1898.332 Da.
Natural source: Common Name: Australian red waratah sea anemone Taxonomy ID: 6105 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Actinia tenebrosa
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
sea anemone toxin Kappa-actitoxin-Ate1a: RCKTCSKGRCRPKPNCGX
- assigned_chemical_shifts
- spectral_peak_list
| Data type | Count |
| 13C chemical shifts | 52 |
| 15N chemical shifts | 17 |
| 1H chemical shifts | 108 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | entity_1 | 1 |
Entities:
Entity 1, entity_1 18 residues - 1898.332 Da.
| 1 | ARG | CYS | LYS | THR | CYS | SER | LYS | GLY | ARG | CYS | ||||
| 2 | ARG | PRO | LYS | PRO | ASN | CYS | GLY | NH2 |
Samples:
sample_1: AteTx1 1 mM; D2O 5%; H2O 95%; sodium phosphate 20 mM
sample_2: AteTx1 1 mM; D2O 100%; sodium phosphate 20 mM
sample_conditions_1: ionic strength: 20 mM; pH: 6; pressure: 1 atm; temperature: 283 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_2 | isotropic | sample_conditions_1 |
| 2D 1H-1H TOCSY | sample_2 | isotropic | sample_conditions_1 |
Software:
Analysis, CCPN - chemical shift assignment, peak picking
CYANA, Guntert, Mumenthaler and Wuthrich - refinement, structure calculation
TOPSPIN, Bruker Biospin - collection, processing
NMR spectrometers:
- Bruker AvanceIII 600 MHz
Download HSQC peak lists in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts