BMRB Entry 30152
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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/BMR30152
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Title: Calculated solution structure of [D-Trp3]-Contryphan-Vc2 PubMed: 28216409
Deposition date: 2016-08-03 Original release date: 2017-03-02
Authors: Drane, S.; Chhabra, S.; MacRaild, C.
Citation: Drane, S.; Robinson, S.; MacRaild, C.; Chhabra, S.; Chittoor, B.; Morales, R.; Leung, E.; Belgi, A.; Espino, S.; Olivera, B.; Robinson, A.; Chalmers, D.; Norton, R.. "Structure and activity of contryphan-Vc2: Importance of the D-amino acid residue" Toxicon 129, 113-122 (2017).
Assembly members:
[D-Trp3]-Contryphan-Vc2, polymer, 8 residues, 863.062 Da.
Natural source: Common Name: gastropods Taxonomy ID: 319920 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Conus victoriae
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
[D-Trp3]-Contryphan-Vc2: CRXTPVCX
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 26 |
| 15N chemical shifts | 7 |
| 1H chemical shifts | 48 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | entity_1 | 1 |
Entities:
Entity 1, entity_1 8 residues - 863.062 Da.
| 1 | CYS | ARG | DTR | THR | PRO | VAL | CYS | NH2 |
Samples:
sample_1: [D-Trp3]-Contryphan-Vc2 2.0 M; H2O 93%; D2O 7%
sample_2: [D-Trp3]-Contryphan-Vc2 2.0 M; D2O 100%
sample_conditions_1: ionic strength: 0 M; pH: 4.0; pressure: 1 atm; temperature: 278 K
sample_conditions_2: ionic strength: 0 M; pH: 4.0; pressure: 1 atm; temperature: 283 K
sample_conditions_3: ionic strength: 0 M; pH: 4.1; pressure: 1 atm; temperature: 283 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H ROESY | sample_1 | isotropic | sample_conditions_1 |
| 2D DQF-COSY | sample_2 | isotropic | sample_conditions_2 |
| 2D 1H-15N SOFAST-HMQC | sample_1 | isotropic | sample_conditions_3 |
| 2D 1H-13C HSQC | sample_2 | isotropic | sample_conditions_2 |
Software:
Analysis v2.1.5, CCPN - chemical shift assignment, peak picking
CYANA v3.0, Guntert, Mumenthaler and Wuthrich - structure calculation
TOPSPIN v3.2, Bruker Biospin - collection, processing
X-PLOR NIH v2.4, Schwieters, Kuszewski, Tjandra and Clore - refinement
NMR spectrometers:
- Bruker AvanceIII 600 MHz
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts