BMRB Entry 30164
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR30164
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Title: NMR solution structure of the Nav1.7 selective spider venom-derived peptide Pn3a
Deposition date: 2016-08-30 Original release date: 2017-08-31
Authors: Rosengren, K.; Armstrong, D.; Vetter, I.
Citation: Deuis, J.; Dekan, Z.; Wingerd, J.; Smith, J.; Munasinghe, N.; Bhola, R.; Imlach, W.; Herzig, V.; Armstrong, D.; Rosengren, K.; Bosmans, F.; Waxman, S.; Dib-Hajj, S.; Escoubas, P.; Minett, M.; Christie, M.; King, G.; Alewood, P.; Lewis, R.; Wood, J.; Vetter, I.. "Analgesia from inhibition of NaV1.7 by novel spider venom-derived peptide Pn3a requires synergy with opioids" . ., .-..
Assembly members:
entity_1, polymer, 35 residues, 4285.990 Da.
Natural source: Common Name: tarantulas Taxonomy ID: 6895 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: not available not available
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
entity_1: DCRYMFGDCEKDEDCCKHLG
CKRKMKYCAWDFTFT
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 79 |
| 15N chemical shifts | 33 |
| 1H chemical shifts | 204 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | entity_1 | 1 |
Entities:
Entity 1, entity_1 35 residues - 4285.990 Da.
| 1 | ASP | CYS | ARG | TYR | MET | PHE | GLY | ASP | CYS | GLU | ||||
| 2 | LYS | ASP | GLU | ASP | CYS | CYS | LYS | HIS | LEU | GLY | ||||
| 3 | CYS | LYS | ARG | LYS | MET | LYS | TYR | CYS | ALA | TRP | ||||
| 4 | ASP | PHE | THR | PHE | THR |
Samples:
sample_1: mu-theraphotoxin-Pn3a 2 ± 0.2 mg/mL
sample_2: mu-theraphotoxin-Pn3a 2 ± 0.2 mg/mL
sample_conditions_1: pH: 4.0; pressure: 1 .; 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-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_2 | isotropic | sample_conditions_1 |
| 2D 1H-1H TOCSY | sample_2 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_2 | isotropic | sample_conditions_1 |
| 2D 1H-1H ECOSY | sample_2 | isotropic | sample_conditions_1 |
Software:
CARA, Keller and Wuthrich - chemical shift assignment
CNS v1.2, Brunger, Adams, Clore, Gros, Nilges and Read - refinement
CYANA v3.0, Guntert, Mumenthaler and Wuthrich - structure calculation
TOPSPIN v2.1, Bruker Biospin - collection
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