BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

BMRB Entry 25205

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

Data sets:
Data typeCount
1H chemical shifts250

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
  • Hide all

Assembly:

Entity Assembly IDEntity NameEntity ID
1entity1

Entities:

Entity 1, entity 42 residues - 4571.133 Da.

1   GLYTHRALACYSSERCYSGLYASNSERLYS
2   GLYILETYRTRPPHETYRARGPROSERCYS
3   PROTHRASPARGGLYTYRTHRGLYSERCYS
4   ARGTYRPHELEUGLYTHRCYSCYSTHRPRO
5   ALAASP

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:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
2D 1H-13C HSQCsample_1isotropicsample_conditions_1
2D 1H-1H COSYsample_1isotropicsample_conditions_1
2D 1H-1H NOESYsample_1isotropicsample_conditions_1
2D 1H-1H TOCSYsample_1isotropicsample_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

Related Database Links:

PDB
SP P61542
AlphaFold P61542