BMRB Entry 34078
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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/BMR34078
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Title: NMR spatial structure of alpha-mammal toxin BeM9 PubMed: 30007037
Deposition date: 2016-12-14 Original release date: 2018-01-12
Authors: Mineev, K.; Kuldushev, N.; Berkut, A.; Grishin, E.; Vassilevski, A.; Arseniev, A.
Citation: Kuldyushev, Nikita; Mineev, Konstantin; Berkut, Antonina; Peigneur, Steve; Arseniev, Alexander; Tytgat, Jan; Grishin, Eugene; Vassilevski, Alexander. "Refined structure of BeM9 reveals arginine hand, an overlooked structural motif in scorpion toxins affecting sodium channels" Proteins 86, 1117-1122 (2018).
Assembly members:
entity_1, polymer, 66 residues, 7351.345 Da.
Natural source: Common Name: Lesser Asian scorpion Taxonomy ID: 34648 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Mesobuthus eupeus
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
entity_1: ARDAYIAKPHNCVYECYNPK
GSYCNDLCTENGAESGYCQI
LGKYGNACWCIQLPDNVPIR
IPGKCH
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 151 |
| 15N chemical shifts | 71 |
| 1H chemical shifts | 439 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | entity_1 | 1 |
Entities:
Entity 1, entity_1 66 residues - 7351.345 Da.
| 1 | ALA | ARG | ASP | ALA | TYR | ILE | ALA | LYS | PRO | HIS | ||||
| 2 | ASN | CYS | VAL | TYR | GLU | CYS | TYR | ASN | PRO | LYS | ||||
| 3 | GLY | SER | TYR | CYS | ASN | ASP | LEU | CYS | THR | GLU | ||||
| 4 | ASN | GLY | ALA | GLU | SER | GLY | TYR | CYS | GLN | ILE | ||||
| 5 | LEU | GLY | LYS | TYR | GLY | ASN | ALA | CYS | TRP | CYS | ||||
| 6 | ILE | GLN | LEU | PRO | ASP | ASN | VAL | PRO | ILE | ARG | ||||
| 7 | ILE | PRO | GLY | LYS | CYS | HIS |
Samples:
sample_1: Alpha-mammal toxin BeM9, [U-99% 15N], 1 mM
sample_conditions_1: ionic strength: 10 mM; pH: 3.5; pressure: 1 Pa; temperature: 303 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| NOESY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 2D DQF-COSY | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-15N NOESY | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-15N TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 3D HNHB | sample_1 | isotropic | sample_conditions_1 |
| 3D HNHA | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC aliphatic | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
Software:
CYANA v3.97, Guntert, Mumenthaler and Wuthrich - structure calculation
CARA v1.9.4, Keller and Wuthrich - chemical shift calculation
TOPSPIN, Bruker Biospin - collection
NMR spectrometers:
- Bruker Avance 700 MHz
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts