BMRB Entry 16786
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR16786
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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).
PubMed: 20428585
Assembly members:
cis-conomarphin, polymer, 15 residues, 1914.90 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):
cis-conomarphin: DWEYHAHPKXNSXWT
- assigned_chemical_shifts
| Data type | Count |
| 1H chemical shifts | 89 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | cis-conomarphin | 1 |
Entities:
Entity 1, cis-conomarphin 15 residues - 1914.90 Da.
| 1 | ASP | TRP | GLU | TYR | HIS | ALA | HIS | PRO | LYS | GPR | ||||
| 2 | ASN | SER | DPN | TRP | THR |
Samples:
sample_1: cis-conomarphin 4 mM; TFA 0.01%; H2O 90%; D2O 10%
sample_2: cis-conomarphin 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