BMRB Entry 30917
Click here to enlarge.
PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR30917
MolProbity Validation Chart
NMR-STAR file interactive viewer.
NMR-STAR v3 text file.
XML gzip file.
RDF gzip file.
All files associated with the entry
Title: NMR structure of AnIB-OH PubMed: 34671739
Deposition date: 2021-05-28 Original release date: 2021-11-05
Authors: Conibear, A.; Rosengren, K.; Lee, H.
Citation: Ho, T.; Lee, H.; Swaminathan, S.; Goodwin, L.; Rai, N.; Ushay, B.; Lewis, R.; Rosengren, K.; Conibear, A.. "Posttranslational modifications of alpha-conotoxins: sulfotyrosine and C-terminal amidation stabilise structures and increase acetylcholine receptor binding" RSC Med. Chem. 12, 1574-1584 (2021).
Assembly members:
entity_1, polymer, 17 residues, 1794.922 Da.
Natural source: Common Name: Anemone cone Taxonomy ID: 101285 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Conus anemone
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
entity_1: GGCCSHPACAANNQDXC
- assigned_chemical_shifts
- spectral_peak_list
| Data type | Count |
| 13C chemical shifts | 30 |
| 15N chemical shifts | 17 |
| 1H chemical shifts | 83 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | unit_1 | 1 |
Entities:
Entity 1, unit_1 17 residues - 1794.922 Da.
| 1 | GLY | GLY | CYS | CYS | SER | HIS | PRO | ALA | CYS | ALA | ||||
| 2 | ALA | ASN | ASN | GLN | ASP | TYS | CYS |
Samples:
sample_1: Alpha-conotoxin AnIB-OH 1.0 mg/mL; DSS 10 uM
sample_conditions_1: ionic strength: 5 mM; pH: 3.0; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 1H-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
| 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 1H-13C HSQC | sample_1 | isotropic | sample_conditions_1 |
Software:
CNS, Brunger A. T. et.al. - refinement
CYANA v3.98.13, Guntert, Mumenthaler and Wuthrich - structure calculation
CARA, Keller and Wuthrich - chemical shift assignment
NMR spectrometers:
- Bruker AVANCE 700 MHz
Download HSQC peak lists in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts