BMRB Entry 30555
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR30555
NMR-STAR file interactive viewer.
NMR-STAR v3 text file.
NMR-STAR v2.1 text file (deprecated)
XML gzip file.
RDF gzip file.
All files associated with the entry
Title: Solution structure of AcaTx1, a potassium channel inhibitor from the sea anemone Antopleura cascaia
Deposition date: 2019-01-05 Original release date: 2020-01-10
Authors: Amorim, G.; Madio, B.; Almeida, F.
Citation: Amorim, G.; Almeida, F.; Madio, B.. "Structural Features of Potassium Channel Inhibition By Acatx1, A Novel Sea Anemone Neurotoxin." . ., .-..
Assembly members:
entity_1, polymer, 32 residues, 3348.779 Da.
Natural source: Common Name: Anthopleura Taxonomy ID: 6109 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Anthopleura not available
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
entity_1: CGGAGAKCSTKSDCCSGLWC
SGSGHCYHRRYT
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 82 |
| 15N chemical shifts | 25 |
| 1H chemical shifts | 159 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | entity_1 | 1 |
Entities:
Entity 1, entity_1 32 residues - 3348.779 Da.
| 1 | CYS | GLY | GLY | ALA | GLY | ALA | LYS | CYS | SER | THR | ||||
| 2 | LYS | SER | ASP | CYS | CYS | SER | GLY | LEU | TRP | CYS | ||||
| 3 | SER | GLY | SER | GLY | HIS | CYS | TYR | HIS | ARG | ARG | ||||
| 4 | TYR | THR |
Samples:
sample_1: AcaTx1, [U-99% 13C; U-99% 15N], 150 uM; sodium phosphate 20 mM; sodium chloride 50 mM
sample_2: AcaTx1, [U-99% 15N], 150 uM; sodium phosphate 20 mM; sodium chloride 50 mM
sample_conditions_1: ionic strength: 50 mM; pH: 7.0; pressure: 1 atm; temperature: 298 K
sample_conditions_2: ionic strength: 50 mM; pH: 7; pressure: 1 atm; temperature: 278 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N HSQC | sample_2 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_1 | isotropic | sample_conditions_1 |
| 3D HN(CA)CO | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCACB | sample_1 | isotropic | sample_conditions_1 |
| 3D CBCA(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D HBHA(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCACB | sample_1 | isotropic | sample_conditions_2 |
| 2D 1H-13C HSQC | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCO | sample_1 | isotropic | sample_conditions_1 |
| 3D HBCBCGCDHD | sample_1 | isotropic | sample_conditions_1 |
| 3D HBCBCGCDCEHE | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY aromatic | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY aliphatic | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-15N NOESY | sample_2 | isotropic | sample_conditions_1 |
| 3D HCCH-TOCSY | sample_1 | isotropic | sample_conditions_1 |
Software:
TOPSPIN, Bruker Biospin - collection
Analysis, Vranken et al., 2005 - chemical shift assignment, data analysis
NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing
ARIA, Linge, O'Donoghue and Nilges - refinement, structure calculation
NMR spectrometers:
- Bruker DRX 600 MHz
- Bruker AvanceIII 800 MHz
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts