BMRB Entry 30318
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR30318
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Title: Solution structure of kappa-theraphotoxin-Aa1a PubMed: 30149017
Deposition date: 2017-07-28 Original release date: 2018-07-24
Authors: Chin, Y.; Ma, L.; King, G.
Citation: Ma, Linlin; Chin, Yanni; Dekan, Zoltan; Herzig, Volker; Chow, Chun Yuen; Heighway, Jacqueline; Lam, Sau Wing; Guillemin, Gilles; Alewood, Paul; King, Glenn. "Novel venom-derived inhibitors of the human EAG channel, a putative antiepileptic drug target" Biochem. Pharmacol. 158, 60-72 (2018).
Assembly members:
entity_1, polymer, 37 residues, 4163.811 Da.
Natural source: Common Name: spiders Taxonomy ID: 446523 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Avicularia not available
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
entity_1: GDCHKFLGWCRGEKDPCCEH
LTCHVKHGWCVWDGTIX
- assigned_chemical_shifts
- spectral_peak_list
| Data type | Count |
| 13C chemical shifts | 121 |
| 15N chemical shifts | 38 |
| 1H chemical shifts | 235 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | entity_1 | 1 |
Entities:
Entity 1, entity_1 37 residues - 4163.811 Da.
| 1 | GLY | ASP | CYS | HIS | LYS | PHE | LEU | GLY | TRP | CYS | ||||
| 2 | ARG | GLY | GLU | LYS | ASP | PRO | CYS | CYS | GLU | HIS | ||||
| 3 | LEU | THR | CYS | HIS | VAL | LYS | HIS | GLY | TRP | CYS | ||||
| 4 | VAL | TRP | ASP | GLY | THR | ILE | NH2 |
Samples:
sample_1: Kappa-theraphotoxin-Aa1a 1 mM; sodium phosphate 20 mM
sample_conditions_1: ionic strength: 20 mM; pH: 7.4; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N HSQC | sample_1 | anisotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_1 | anisotropic | sample_conditions_1 |
| 2D 1H-1H TOCSY | sample_1 | anisotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_1 | anisotropic | sample_conditions_1 |
Software:
Analysis, CCPN - chemical shift assignment, peak picking
CYANA, Guntert, Mumenthaler and Wuthrich - chemical shift assignment, refinement, structure calculation
TOPSPIN, Bruker Biospin - collection, processing
NMR spectrometers:
- Bruker B 600 MHz
Download simulated HSQC data in one of the following formats:
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or all simulated shifts
SPARKY: Backbone
or all simulated shifts