BMRB Entry 30317
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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/BMR30317
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Title: Solution NMR structure of PaurTx-3 PubMed: 29703751
Deposition date: 2017-07-06 Original release date: 2017-09-07
Authors: Agwa, A.; Schroeder, C.
Citation: Agwa, Akello; Peigneur, Steve; Chow, ChunYuen; Lawrence, Nicole; Craik, David; Tytgat, Jan; King, Glenn; Henriques, Sonia; Schroeder, Christina. "Gating modifier toxins isolated from spider venom: Modulation of voltage-gated sodium channels and the role of lipid membranes" J. Biol. Chem. 293, 9041-9052 (2018).
Assembly members:
Beta-theraphotoxin-Ps1a, polymer, 34 residues, 4072.825 Da.
Natural source: Common Name: Chilean copper tarantula Taxonomy ID: 269635 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Paraphysa Scrofa
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
Beta-theraphotoxin-Ps1a: DCLGFLWKCNPSNDKCCRPN
LVCSRKDKWCKYQI
- assigned_chemical_shifts
- spectral_peak_list
| Data type | Count |
| 13C chemical shifts | 93 |
| 15N chemical shifts | 34 |
| 1H chemical shifts | 252 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | entity_1 | 1 |
Entities:
Entity 1, entity_1 34 residues - 4072.825 Da.
| 1 | ASP | CYS | LEU | GLY | PHE | LEU | TRP | LYS | CYS | ASN | ||||
| 2 | PRO | SER | ASN | ASP | LYS | CYS | CYS | ARG | PRO | ASN | ||||
| 3 | LEU | VAL | CYS | SER | ARG | LYS | ASP | LYS | TRP | CYS | ||||
| 4 | LYS | TYR | GLN | ILE |
Samples:
sample_1: PaurTx-3 1 mg/mL
sample_2: PaurTx-3 1 mg/mL
sample_conditions_1: pH: 4; pressure: 1 atm; temperature: 298 K
sample_conditions_2: pH: 4; pressure: 1 atm; temperature: 283 K
sample_conditions_3: pH: 4; pressure: 1 atm; temperature: 288 K
sample_conditions_4: pH: 4; pressure: 1 atm; temperature: 293 K
sample_conditions_5: pH: 4; pressure: 1 atm; temperature: 303 K
sample_conditions_6: pH: 4; pressure: 1 atm; temperature: 308 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 2D NOESY | sample_1 | isotropic | sample_conditions_1 |
| 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_2 | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_2 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_2 | isotropic | sample_conditions_1 |
| 1D 1H | sample_2 | isotropic | sample_conditions_1 |
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_2 |
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_3 |
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_4 |
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_5 |
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_6 |
| 2D ECOSY | sample_1 | isotropic | sample_conditions_1 |
Software:
Analysis, CCPN - chemical shift assignment, peak picking
CNS, Brunger, Adams, Clore, Gros, Nilges and Read - refinement
CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation
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