BMRB Entry 25971
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR25971
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Title: Resonance assignments and structure determination of poneritoxin, omega-PONTX-Ae1a, from Anochetus emarginatus PubMed: 27474999
Deposition date: 2016-02-03 Original release date: 2017-01-05
Authors: Chin, Yanni; Touchard, Axel; King, Glenn
Citation: Touchard, Axel; Brust, Andreas; Cardoso, Fernanda; Chin, Yanni; Herzig, Volker; Jin, Aihua; Dejean, Alain; Alewood, Paul; King, Glenn; Orivel, Jerome; Escoubas, Pierre. "Isolation and characterization of a structurally unique beta-hairpin venom peptide from the predatory ant Anochetus emarginatus" Biochim. Biophys. Acta 1860, 2553-2562 (2016).
Assembly members:
entity, polymer, 17 residues, 1742.081 Da.
Natural source: Common Name: ants Taxonomy ID: 486636 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Anochetus emarginatus
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
entity: WCASGCRKKRHGGCSCX
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 46 |
| 15N chemical shifts | 19 |
| 1H chemical shifts | 93 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | entity | 1 |
Entities:
Entity 1, entity 17 residues - 1742.081 Da.
| 1 | TRP | CYS | ALA | SER | GLY | CYS | ARG | LYS | LYS | ARG | ||||
| 2 | HIS | GLY | GLY | CYS | SER | CYS | NH2 |
Samples:
AE1733: omega-PONTX-Ae1a 2 mM; AMINO GROUP 2 mM; D2O 5%; sodium phosphate 20 mM
AE1733-D2O: omega-PONTX-Ae1a 2 mM; AMINO GROUP 2 mM; D2O 100%; sodium phosphate 20 mM
sample_conditions_1: ionic strength: 20 mM; pH: 6; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N HSQC | AE1733 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | AE1733 | isotropic | sample_conditions_1 |
| 2D 1H-1H TOCSY | AE1733 | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | AE1733 | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | AE1733-D2O | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | AE1733-D2O | isotropic | sample_conditions_1 |
Software:
TOPSPIN, Bruker Biospin - collection, processing
CYANA, Guntert, Mumenthaler and Wuthrich - structure solution
CcpNmr_Analysis, CCPN - chemical shift assignment, peak picking
TALOS, Cornilescu, Delaglio and Bax - Dihedral angle prediction
NMR spectrometers:
- Bruker Avance 600 MHz
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts