BMRB Entry 30758

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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/BMR30758
MolProbity Validation Chart

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Title:
Pharmacological characterisation and NMR structure of the novel mu-conotoxin SxIIIC, a potent irreversible NaV channel inhibitor
Deposition date:
2020-06-01
Original release date:
2020-10-19
Authors:
Schroeder, C.; McMahon, K.
Citation:

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).
PubMed: 33023152

Assembly members:

Assembly members:
entity_1, polymer, 23 residues, 2447.836 Da.

Natural source:

Natural source:   Common Name: Conus striolatus   Taxonomy ID: 101315   Superkingdom: Eukaryota   Kingdom: Metazoa   Genus/species: Conus striolatus

Experimental source:

Experimental source:   Production method: chemical synthesis

Entity Sequences (FASTA):

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
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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 HSQC peak lists in one of the following formats:
CSV: Backbone or all simulated peaks
SPARKY: Backbone or all simulated peaks