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 25174

Title: Non-reducible analogues of alpha-conotoxin RgIA: [2,8]-cis dicarba RgIA   PubMed: 25393758

Deposition date: 2014-08-26 Original release date: 2014-11-24

Authors: Chhabra, Sandeep; Robinson, Sam; Norton, Ray

Citation: chhabra, sandeep; Belgi, Alessia; Bartels, Peter; Robinson, Samuel; Kompella, Shiva; Hung, Andrew; Callaghan, Brid; Adams, David; Robinson, Andrea; Norton, Raymond. "Dicarba Analogues of alpha-Conotoxin RgIA. Structure, Stability and Activity at Potential Pain Targets"  J. Med. Chem 57, 9933-9944 (2014).

Assembly members:
Alpha-conotoxin_RgIA, polymer, 13 residues, 1542.793 Da.

Natural source:   Common Name: crown cone   Taxonomy ID: 101314   Superkingdom: Eukaryota   Kingdom: Metazoa   Genus/species: Conus regius

Experimental source:   Production method: chemical synthesis

Entity Sequences (FASTA):
Alpha-conotoxin_RgIA: GXCSDPRXRYRCR

Data sets:
Data typeCount
13C chemical shifts37
15N chemical shifts11
1H chemical shifts72

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
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Assembly:

Entity Assembly IDEntity NameEntity ID
1Alpha-conotoxin_RgIA1

Entities:

Entity 1, Alpha-conotoxin_RgIA 13 residues - 1542.793 Da.

1   GLYABACYSSERASPPROARGABAARGTYR
2   ARGCYSARG

Samples:

sample_2: cis-[2,8]-dicarba RgIA 500 uM; D2O 100%

sample_conditions_1: ionic strength: 0.003 M; pH: 3.0; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-1H NOESYsample_2isotropicsample_conditions_1
2D 1H-1H TOCSYsample_2isotropicsample_conditions_1
2D 1H-15N HSQCsample_2isotropicsample_conditions_1
2D 1H-13C HSQCsample_2isotropicsample_conditions_1
2D DQF-COSYsample_2isotropicsample_conditions_1
2D 1H-1H NOESYsample_2isotropicsample_conditions_1

Software:

CYANA v3.0, Guntert, Mumenthaler and Wuthrich - structure solution

X-PLOR_NIH v2.35, Schwieters, Kuszewski, Tjandra and Clore - refinement

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