BMRB Entry 26062
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS, SPARTA
BMRB Entry DOI: doi:10.13018/BMR26062
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Title: Solution structure of the toxin ISTX-I from Ixodes scapularis PubMed: 27407029
Deposition date: 2016-06-01 Original release date: 2017-06-05
Authors: Hu, Kaifeng; Liu, Jiangxin
Citation: Rong, Mingqiang; Liu, Jiangxin; Zhang, Meilin; Wang, Gan; Zhao, Gang; Wang, Guodong; Zhang, Yaping; Hu, Kaifeng; Lai, Ren. "A sodium channel inhibitor ISTX-I with a novel structure provides a new hint at the evolutionary link between two toxin folds" Sci. Rep. 6, 29691-29691 (2016).
Assembly members:
entity, polymer, 46 residues, 4793.292 Da.
Natural source: Common Name: black-legged tick Taxonomy ID: 6945 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Ixodes scapularis
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
entity: GLCSENGDCAADECCVDTVF
EGDMVTRSCEKTTGNFTECP
GLTPIA
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 126 |
| 1H chemical shifts | 277 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | entity | 1 |
Entities:
Entity 1, entity 46 residues - 4793.292 Da.
| 1 | GLY | LEU | CYS | SER | GLU | ASN | GLY | ASP | CYS | ALA | ||||
| 2 | ALA | ASP | GLU | CYS | CYS | VAL | ASP | THR | VAL | PHE | ||||
| 3 | GLU | GLY | ASP | MET | VAL | THR | ARG | SER | CYS | GLU | ||||
| 4 | LYS | THR | THR | GLY | ASN | PHE | THR | GLU | CYS | PRO | ||||
| 5 | GLY | LEU | THR | PRO | ILE | ALA |
Samples:
sample_1: ISTX-I 1 mM; ISTX-I 8 mM; MES 10 mM; sodium chloride 20 mM
sample_conditions_1: ionic strength: 0.02 M; pH: 5.7; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-13C HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
| 2D TOCSY-HSQC | sample_1 | isotropic | sample_conditions_1 |
Software:
X-PLOR_NIH, Schwieters, Kuszewski, Tjandra and Clore - refinement, structure solution
NMR spectrometers:
- Bruker Avance 800 MHz