BMRB Entry 25486
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR25486
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Title: Purotoxin-2 NMR structure in water PubMed: 27412961
Deposition date: 2015-02-12 Original release date: 2016-04-12
Authors: Nadezhdin, Kirill; Vassilevski, Alexander; Oparin, Peter; Grishin, Evgeny; Arseniev, Alexander
Citation: Oparin, Peter; Nadezhdin, Kirill; Berkut, Antonina; Arseniev, Alexander; Grishin, Eugene; Vassilevski, Alexander. "Structure of purotoxin-2 from wolf spider: modular design and membrane-assisted mode of action in arachnid toxins." Biochem. J. 473, 3113-3126 (2016).
Assembly members:
entity, polymer, 64 residues, 7278.426 Da.
Natural source: Common Name: Wolf spiders Taxonomy ID: 74999 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Alopecosa not available
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
entity: AKACTPLLHDCSHDRHSCCR
GDMFKYVCDCFYPEGEDKTE
VCSCQQPKSHKIAEKIIDKA
KTTL
- assigned_chemical_shifts
| Data type | Count |
| 15N chemical shifts | 41 |
| 1H chemical shifts | 41 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | entity | 1 |
Entities:
Entity 1, entity 64 residues - 7278.426 Da.
| 1 | ALA | LYS | ALA | CYS | THR | PRO | LEU | LEU | HIS | ASP | ||||
| 2 | CYS | SER | HIS | ASP | ARG | HIS | SER | CYS | CYS | ARG | ||||
| 3 | GLY | ASP | MET | PHE | LYS | TYR | VAL | CYS | ASP | CYS | ||||
| 4 | PHE | TYR | PRO | GLU | GLY | GLU | ASP | LYS | THR | GLU | ||||
| 5 | VAL | CYS | SER | CYS | GLN | GLN | PRO | LYS | SER | HIS | ||||
| 6 | LYS | ILE | ALA | GLU | LYS | ILE | ILE | ASP | LYS | ALA | ||||
| 7 | LYS | THR | THR | LEU |
Samples:
sample_1: entity, [U-100% 15N], 1 mM; H2O 95%; D2O 5%
sample_conditions_1: pH: 3.3; pressure: 1 atm; temperature: 313 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 3D HNHA | sample_1 | isotropic | sample_conditions_1 |
| 3D HNHB | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC aliphatic | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-15N NOESY | sample_1 | isotropic | sample_conditions_1 |
Software:
CYANA v3, Guntert, Mumenthaler and Wuthrich - refinement, structure solution
TOPSPIN, Bruker Biospin - collection, data analysis, processing
TALOS, Cornilescu, Delaglio and Bax - data analysis, refinement
CARA, Keller and Wuthrich - chemical shift assignment, data analysis, peak picking
NMR spectrometers:
- Bruker Avance 800 MHz
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts