BMRB Entry 16785
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR16785
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Title: solution structure of cis-4-hydroxyproline contained conotoxin cis-mr3c PubMed: 20428585
Deposition date: 2010-03-22 Original release date: 2010-05-03
Authors: Xu, Jia; Du, Weihong
Citation: Xu, Jia; Wang, Yanli; Zhang, Bingbing; Wang, Baohuai; Du, Weihong. "Stereochemistry of 4-hydroxyproline affects the conformation of conopeptides." Chem. Commun. (Camb.) 46, 5467-5469 (2010).
Assembly members:
conotoxin_cis-mr3c, polymer, 16 residues, 1604.994 Da.
Natural source: Common Name: gastropods Taxonomy ID: 42752 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Conus marmoreus
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
conotoxin_cis-mr3c: CCAPSACRLGCRXCCR
- assigned_chemical_shifts
Data type | Count |
1H chemical shifts | 86 |
Additional metadata:
Assembly:
Entity Assembly ID | Entity Name | Entity ID |
---|---|---|
1 | conotoxin_cis-mr3c | 1 |
Entities:
Entity 1, conotoxin_cis-mr3c 16 residues - 1604.994 Da.
1 | CYS | CYS | ALA | PRO | SER | ALA | CYS | ARG | LEU | GLY | ||||
2 | CYS | ARG | GPR | CYS | CYS | ARG |
Samples:
sample_1: conotoxin cis-mr3c 4 mM; TFA 0.01%; H2O 90%; D2O 10%
sample_2: conotoxin cis-mr3c 4 mM; TFA 0.01%; D2O 100%
sample_conditions_1: pH: 3.0; pressure: 1 atm; temperature: 283 K
Experiments:
Name | Sample | Sample state | Sample conditions |
---|---|---|---|
2D DQF-COSY | sample_1 | isotropic | sample_conditions_1 |
2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_1 |
2D 1H-1H NOESY | sample_2 | isotropic | sample_conditions_1 |
Software:
TOPSPIN v2.1, Bruker Biospin - processing
CYANA v2.1, Guntert, Mumenthaler and Wuthrich - geometry optimization, structure solution
AMBER v10.0, Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm - refinement
SPARKY v3.110, Goddard - chemical shift assignment, data analysis, peak picking
NMR spectrometers:
- Bruker DRX 600 MHz