BMRB Entry 30811
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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/BMR30811
MolProbity Validation Chart
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NMR-STAR v3 text file.
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Title: Solution structure of the alpha-conotoxin analogue [2-8]-alkyne Vc1.1 PubMed: 33724033
Deposition date: 2020-11-05 Original release date: 2021-09-07
Authors: MacRaild, C.; Robinson, S.; Chhabra, S.; Norton, R.
Citation: Belgi, Alessia; Burnley, James; MacRaild, Christopher; Chhabra, Sandeep; Elnahriry, Khaled; Robinson, Samuel; Gooding, Simon; Tae, Han-Shen; Bartels, Peter; Sadeghi, Mahsa; Zhao, Fei-Yue; Wei, Haifeng; Spanswick, David; Adams, David; Norton, Raymond; Robinson, Andrea. "Alkyne-Bridged alpha-Conotoxin Vc1.1 Potently Reverses Mechanical Allodynia in Neuropathic Pain Models" J. Med. Chem. 64, 3222-3233 (2021).
Assembly members:
entity_1, polymer, 16 residues, 1777.934 Da.
Natural source: Common Name: Queen Victoria cone Taxonomy ID: 319920 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Conus victoriae
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
entity_1: GXCSDPRXNYDHPEIC
- assigned_chemical_shifts
Data type | Count |
13C chemical shifts | 46 |
15N chemical shifts | 14 |
1H chemical shifts | 85 |
Additional metadata:
Assembly:
Entity Assembly ID | Entity Name | Entity ID |
---|---|---|
1 | unit_1 | 1 |
Entities:
Entity 1, unit_1 16 residues - 1777.934 Da.
1 | GLY | ABA | CYS | SER | ASP | PRO | ARG | ABA | ASN | TYR | ||||
2 | ASP | HIS | PRO | GLU | ILE | CYS |
Samples:
sample_1: [2-8]-alkyne Vc1.1 1 mg/mL
sample_2: [2-8]-alkyne Vc1.1 1 mg/mL
sample_conditions_1: ionic strength: 0 M; pH: 4.8; pressure: 1 atm; temperature: 298 K
sample_conditions_2: ionic strength: 0 M; pH: 4.8 pH*; pressure: 1 atm; temperature: 298 K
Experiments:
Name | Sample | Sample state | Sample conditions |
---|---|---|---|
2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_1 |
2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
2D DQF-COSY | sample_1 | isotropic | sample_conditions_1 |
2D 1H-15N soFastHMQC | sample_1 | isotropic | sample_conditions_1 |
2D 1H-1H NOESY | sample_2 | isotropic | sample_conditions_2 |
2D 1H-13C HSQC | sample_2 | isotropic | sample_conditions_2 |
Software:
CcpNmr Analysis, CCPN - chemical shift assignment
X-PLOR NIH v2.40, Schwieters, Kuszewski, Tjandra and Clore - refinement, structure calculation
NMR spectrometers:
- Bruker AVANCE III 600 MHz
Download HSQC peak lists in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts