BMRB Entry 25205
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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/BMR25205
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Title: Solution structure of the analgesic sea anemone peptide APETx2 PubMed: 25337890
Deposition date: 2014-09-07 Original release date: 2014-12-22
Authors: Mobli, Mehdi; King, Glenn; Rosengren, Johan; Jensen, Jonas
Citation: Jensen, Jonas; Cristofori-Armstrong, Ben; Anangi, Raveendra; Rosengren, Johan; Lau, Carus; Mobli, Mehdi; Brust, Andreas; Alewood, Paul; King, Glenn; Rash, Lachlan. "Understanding the Molecular Basis of Toxin Promiscuity: The Analgesic Sea Anemone Peptide APETx2 Interacts with Acid-Sensing Ion Channel 3 and hERG Channels via Overlapping Pharmacophores" J. Med. Chem. 57, 9195-9203 (2014).
Assembly members:
APETx2, polymer, 42 residues, 4571.133 Da.
Natural source: Common Name: clonal anemone Taxonomy ID: 6110 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Anthopleura elegantissima
Experimental source: Production method: chemical synthesis Host organism: Not Applicable
Entity Sequences (FASTA):
APETx2: GTACSCGNSKGIYWFYRPSC
PTDRGYTGSCRYFLGTCCTP
AD
- assigned_chemical_shifts
| Data type | Count |
| 1H chemical shifts | 250 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | entity | 1 |
Entities:
Entity 1, entity 42 residues - 4571.133 Da.
| 1 | GLY | THR | ALA | CYS | SER | CYS | GLY | ASN | SER | LYS | ||||
| 2 | GLY | ILE | TYR | TRP | PHE | TYR | ARG | PRO | SER | CYS | ||||
| 3 | PRO | THR | ASP | ARG | GLY | TYR | THR | GLY | SER | CYS | ||||
| 4 | ARG | TYR | PHE | LEU | GLY | THR | CYS | CYS | THR | PRO | ||||
| 5 | ALA | ASP |
Samples:
sample_1: APETx2 300 uM; potassium phosphate 20 mM; H2O 95%; D2O, [U-99% 2H], 5%
sample_conditions_1: temperature: 298 K; pH: 6; pressure: 1 atm; ionic strength: 20 mM
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H 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 |
Software:
CYANA v3.0, Guntert, Mumenthaler and Wuthrich - structure solution
TALOS v+, Cornilescu, Delaglio and Bax - data analysis
TOPSPIN v3.1, Cornilescu, Delaglio and Bax - processing, collection
Rowland_NMR_Toolkit v3, J. C. Hoch & A. S. Stern - processing
NMR spectrometers:
- Bruker Avance 900 MHz