BMRB Entry 31169
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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/BMR31169
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Title: Solution structure of the scorpion toxin omega-Buthitoxin-Hf1a PubMed: 38731963
Deposition date: 2024-04-18 Original release date: 2024-05-30
Authors: Rosengren, K.; Payne, C.
Citation: Wang, D.; Herzig, V.; Dekan, Z.; Rosengren, K.; Payne, C.; Hasan, M.; Zhuang, J.; Bourinet, E.; Ragnarsson, L.; Alewood, P.; Lewis, R.. "Novel Scorpion Toxin omega-Buthitoxin-Hf1a Selectively Inhibits Calcium Influx via Ca V 3.3 and Ca V 3.2 and Alleviates Allodynia in a Mouse Model of Acute Postsurgical Pain." Int. J. Mol. Sci. 25, 4745-4745 (2024).
Assembly members:
entity_1, polymer, 11 residues, 1198.314 Da.
Natural source: Common Name: Hottentotta franzwerneri Taxonomy ID: 1038076 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Hottentotta franzwerneri
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
entity_1: HCTPNSNHCWX
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 23 |
| 15N chemical shifts | 8 |
| 1H chemical shifts | 51 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | unit_1 | 1 |
Entities:
Entity 1, unit_1 11 residues - 1198.314 Da.
| 1 | HIS | CYS | THR | PRO | ASN | SER | ASN | HIS | CYS | TRP | ||||
| 2 | NH2 |
Samples:
sample_1: Buthitoxin-Hf1a 2 mg/mL
sample_conditions_1: ionic strength: 0 mM; pH: 3.5; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
Software:
TopSpin, Bruker Biospin - collection, processing
CARA, Keller and Wuthrich - chemical shift assignment
CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation
CNS v1.21, Brunger, Adams, Clore, Gros, Nilges and Read - refinement
NMR spectrometers:
- Bruker AVANCE III HD 700 MHz
Download HSQC peak lists in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts