BMRB Entry 25174
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR25174
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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
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 37 |
| 15N chemical shifts | 11 |
| 1H chemical shifts | 72 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | Alpha-conotoxin_RgIA | 1 |
Entities:
Entity 1, Alpha-conotoxin_RgIA 13 residues - 1542.793 Da.
| 1 | GLY | ABA | CYS | SER | ASP | PRO | ARG | ABA | ARG | TYR | ||||
| 2 | ARG | CYS | ARG |
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:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-1H NOESY | sample_2 | isotropic | sample_conditions_1 |
| 2D 1H-1H TOCSY | sample_2 | isotropic | sample_conditions_1 |
| 2D 1H-15N HSQC | sample_2 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_2 | isotropic | sample_conditions_1 |
| 2D DQF-COSY | sample_2 | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_2 | isotropic | sample_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
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SPARKY: Backbone
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