BMRB Entry 18203
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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/BMR18203
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Title: NMR solution structure of Mu-contoxin BuIIIB PubMed: 23557677
Deposition date: 2012-01-20 Original release date: 2013-01-22
Authors: Kuang, Zhihe
Citation: Kuang, Zhihe; Zhang, Min-Min; Gupta, Kallol; Gajewiak, Joanna; Gulyas, Jozsef; Balaram, Padmanabhan; Rivier, Jean; Olivera, Baldomero; Yoshikami, Doju; Bulaj, Grzegorz; Norton, Raymond. "Mammalian neuronal sodium channel blocker Mu-conotoxin BuIIIB has a structured N-terminus that influences potency." ACS Chem. Biol. 8, 1344-1351 (2013).
Assembly members:
BuIIIB, polymer, 24 residues, Formula weight is not available
Natural source: Common Name: Conus bullatus Taxonomy ID: 89438 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Conus bullatus
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
BuIIIB: VGERCCKNGKRGCGRWCRDH
SRCC
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 70 |
| 15N chemical shifts | 30 |
| 1H chemical shifts | 145 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | Mu-contoxin BuIIIB | 1 |
Entities:
Entity 1, Mu-contoxin BuIIIB 24 residues - Formula weight is not available
| 1 | VAL | GLY | GLU | ARG | CYS | CYS | LYS | ASN | GLY | LYS | ||||
| 2 | ARG | GLY | CYS | GLY | ARG | TRP | CYS | ARG | ASP | HIS | ||||
| 3 | SER | ARG | CYS | CYS |
Samples:
sample_1: BuIIIB 2.6 mM; H2O 95%; D2O 5%
sample_conditions_1: pH: 5.5; pressure: 1 atm; temperature: 273 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 2D DQF-COSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | 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 |
Software:
TOPSPIN, Bruker Biospin - collection, processing
XEASY, Bartels et al. - data analysis
CYANA, Guntert, Mumenthaler and Wuthrich - structure solution
X-PLOR NIH, Schwieters, Kuszewski, Tjandra and Clore - structure solution
NMR spectrometers:
- Bruker DRX 600 MHz
- Bruker Avance 500 MHz
- Bruker Avance 800 MHz
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts