BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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BMRB Entry 30758

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

Data sets:
Data typeCount
13C chemical shifts50
15N chemical shifts16
1H chemical shifts122

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
  • Hide all

Assembly:

Entity Assembly IDEntity NameEntity ID
1unit_11

Entities:

Entity 1, unit_1 23 residues - 2447.836 Da.

1   ARGGLYCYSCYSASNGLYARGGLYGLYCYS
2   SERSERARGTRPCYSARGASPHISALAARG
3   CYSCYSNH2

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:

NameSampleSample stateSample conditions
2D 1H-1H TOCSYsample_1isotropicsample_conditions_1
2D 1H-1H NOESYsample_1isotropicsample_conditions_1
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
2D 1H-1H TOCSYsample_2isotropicsample_conditions_2
2D 1H-1H NOESYsample_2isotropicsample_conditions_2
2D 1H-13C HSQCsample_2isotropicsample_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