BMRB Entry 30758
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR30758
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Title: Pharmacological characterisation and NMR structure of the novel mu-conotoxin SxIIIC, a potent irreversible NaV channel inhibitor PubMed: 33023152
Deposition date: 2020-06-01 Original release date: 2020-10-19
Authors: Schroeder, C.; McMahon, K.
Citation: McMahon, K.; Tran, H.; Deuis, J.; Lewis, R.; Vetter, I.; Schroeder, C.. "Discovery, pharmacological characterisation and NMR structure of the novel mu-conotoxin SxIIIC, a potent irreversible NaV channel inhibitor" Biomedicines 8, E391-E391 (2020).
Assembly members:
entity_1, polymer, 23 residues, 2447.836 Da.
Natural source: Common Name: Conus striolatus Taxonomy ID: 101315 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Conus striolatus
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
entity_1: RGCCNGRGGCSSRWCRDHAR
CCX
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 50 |
| 15N chemical shifts | 16 |
| 1H chemical shifts | 122 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | unit_1 | 1 |
Entities:
Entity 1, unit_1 23 residues - 2447.836 Da.
| 1 | ARG | GLY | CYS | CYS | ASN | GLY | ARG | GLY | GLY | CYS | ||||
| 2 | SER | SER | ARG | TRP | CYS | ARG | ASP | HIS | ALA | ARG | ||||
| 3 | CYS | CYS | NH2 |
Samples:
sample_1: SxIIIC 1 mg/mL
sample_2: SxIIIC 1 mg/mL
sample_conditions_1: pH: 4; pressure: 1 .; temperature: 298 K
sample_conditions_2: pH: 4; pressure: 1 .; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H TOCSY | sample_2 | isotropic | sample_conditions_2 |
| 2D 1H-1H NOESY | sample_2 | isotropic | sample_conditions_2 |
| 2D 1H-13C HSQC | sample_2 | isotropic | sample_conditions_2 |
Software:
TopSpin, Bruker Biospin - collection, data analysis, processing
CcpNmr Analysis, CCPN - chemical shift assignment, peak picking
CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation
CNS, Brunger, Adams, Clore, Gros, Nilges and Read - refinement
NMR spectrometers:
- Bruker AVANCE III 600 MHz
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts