BMRB Entry 30124
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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/BMR30124
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Title: Con-Vc11-22 PubMed: 28437072
Deposition date: 2016-06-22 Original release date: 2017-05-25
Authors: Chittoor, B.; Krishnarjuna, B.; MacRaild, C.; Robinson, S.
Citation: Chittoor, Balasubramanyam; Krishnarjuna, Bankala; Morales, Rodrigo; MacRaild, Christopher; Sadek, Maiada; Leung, Eleanor; Robinson, Samuel; Pennington, Michael; Norton, Raymond. "The Single Disulfide-Directed beta-Hairpin Fold. Dynamics, Stability, and Engineering" Biochemistry 56, 2455-2466 (2017).
Assembly members:
O2_contryphan_Vc1 prepropeptide, polymer, 22 residues, 2484.871 Da.
Natural source: Common Name: Queen Victoria cone Taxonomy ID: 319920 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Conus victoriae
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
O2_contryphan_Vc1 prepropeptide: QWCQPGYAYNPVLGICTITL
SR
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 73 |
| 15N chemical shifts | 24 |
| 1H chemical shifts | 148 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | entity_1 | 1 |
Entities:
Entity 1, entity_1 22 residues - 2484.871 Da.
| 1 | GLN | TRP | CYS | GLN | PRO | GLY | TYR | ALA | TYR | ASN | ||||
| 2 | PRO | VAL | LEU | GLY | ILE | CYS | THR | ILE | THR | LEU | ||||
| 3 | SER | ARG |
Samples:
sample_1: Con-Vc1R 500 ± 0.2 uM; H2O 93%; D2O 7%
sample_conditions_1: ionic strength: 0 mM; pH: 4.0; pressure: 1 atm; temperature: 293 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 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D DQF-COSY | sample_1 | isotropic | sample_conditions_1 |
Software:
Analysis v2.1.5, CCPN - chemical shift assignment, peak picking
CNS, Brunger A. T. et.al. - refinement
CYANA v3.0, Guntert, Mumenthaler and Wuthrich - structure calculation
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