BMRB Entry 25187
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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/BMR25187
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Title: Non-reducible analogues of alpha-conotoxin RgIA: [3,12]-trans dicarba RgIA PubMed: 25393758
Deposition date: 2014-09-01 Original release date: 2014-11-24
Authors: Chhabra, Sandeep; Robinson, Samuel; Norton, Raymond
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:
entity, polymer, 13 residues, 1542.793 Da.
Natural source: Common Name: Conus regius Taxonomy ID: 101314 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Conus regius
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
entity: GCXSDPRCRYRXR
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 32 |
| 15N chemical shifts | 11 |
| 1H chemical shifts | 72 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | entity | 1 |
Entities:
Entity 1, entity 13 residues - 1542.793 Da.
| 1 | GLY | CYS | ABA | SER | ASP | PRO | ARG | CYS | ARG | TYR | ||||
| 2 | ARG | ABA | ARG |
Samples:
sample_1: trans-[3,12]-dicarba RgIA 0.5 mM
sample_2: trans-[3,12]-dicarba RgIA 0.5 mM
sample_conditions_1: ionic strength: 7.0 mM; pH: 3; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 2D DQF-COSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_2 | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_2 | isotropic | sample_conditions_1 |
| 2D DQF-COSY | sample_2 | isotropic | sample_conditions_1 |
Software:
CYANA, Guntert, Mumenthaler and Wuthrich - structure solution
X-PLOR_NIH, Schwieters, Kuszewski, Tjandra and Clore - refinement
NMR spectrometers:
- Bruker Avance 600 MHz
Download simulated HSQC data in one of the following formats:
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SPARKY: Backbone
or all simulated shifts