BMRB Entry 53511

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR53511

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Title:
solution NMR on charybdotoxin (CTX)
Deposition date:
2026-01-22
Original release date:
2026-08-21
Authors:
Mohr, Swantje; Schmieder, Peter; Lange, Adam
Citation:

Citation: Qoraj, Denis; Mohr, Swantje; Aldakul, Yessenbek; Schmieder, Peter; Lange, Sascha; Sprink, Thiemo; Utesch, Tillmann; Roderer, Daniel; Chen, Shanshuang; Sun, Han; Lange, Adam. "Atomic structure and plasticity of the CTX-MthK complex investigated by cryo-EM, NMR, and MD simulations "  Nat. Commun. 17, 8724-8724 (2026).
PubMed: 42624849

Assembly members:

Assembly members:
entity_1, polymer, 37 residues, Formula weight is not available

Natural source:

Natural source:   Common Name: Leiurus hebraeus   Taxonomy ID: 2899558   Superkingdom: Eukaryota   Kingdom: Metazoa   Genus/species: Leiurus hebraeus

Experimental source:

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli   Vector: pET28a

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: XFTNVSCTTSKECWSVCQRL HNTSRGKCMNKKCRCYS

Data sets:
Data typeCount
15N chemical shifts34
1H chemical shifts171

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1charybdotoxin1

Entities:

Entity 1, charybdotoxin 37 residues - Formula weight is not available

1   PCAPHETHRASNVALSERCYSTHRTHRSER
2   LYSGLUCYSTRPSERVALCYSGLNARGLEU
3   HISASNTHRSERARGGLYLYSCYSMETASN
4   LYSLYSCYSARGCYSTYRSER

Samples:

sample_1: charybdotoxin, [U-100% 15N], 0.75 mM; D2O 10%; potassium chloride 100 mM; TRIS 20 mM; H2O 90%; beta-mercaptoethanol 1.4 mM

sample_conditions_1: pH: 8; pressure: 1 atm; temperature: 300 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
3D 15N-separated NOESYsample_1isotropicsample_conditions_1
3D 15N-separated TOCSYsample_1isotropicsample_conditions_1

Software:

CcpNMR v3.2.0 - chemical shift assignment, data analysis

TALOS+ - torsion angle calculation

TOPSPIN v3.5 - collection, processing

NMR spectrometers:

  • Bruker AVANCE III 600 MHz

Download HSQC peak lists in one of the following formats:
CSV: Backbone or all simulated peaks
SPARKY: Backbone or all simulated peaks