BMRB Entry 34392
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR34392
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Title: NMR structure of cytotoxin 3 from Naja kaouthia in solution, major form
Deposition date: 2019-04-11 Original release date: 2020-05-08
Authors: Dubinnyi, M.; Dubovskii, P.; Utkin, Y.; Arseniev, A.
Citation: Dubinnyi, M.; Dubovskii, P.; Utkin, Y.; Arseniev, A.. "Variability in the spatial organization of cobra cytotoxins" . ., .-..
Assembly members:
entity_1, polymer, 60 residues, 6728.222 Da.
Natural source: Common Name: Monocled cobra Taxonomy ID: 8649 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Naja kaouthia
Experimental source: Production method: .
Entity Sequences (FASTA):
entity_1: LKCNKLIPLAYKTCPAGKNL
CYKMFMVSNKTVPVKRGCID
ACPKNSLLVKYVCCNTDRCN
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 196 |
| 15N chemical shifts | 56 |
| 1H chemical shifts | 439 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | unit_1 | 1 |
Entities:
Entity 1, unit_1 60 residues - 6728.222 Da.
| 1 | LEU | LYS | CYS | ASN | LYS | LEU | ILE | PRO | LEU | ALA | |
| 2 | TYR | LYS | THR | CYS | PRO | ALA | GLY | LYS | ASN | LEU | |
| 3 | CYS | TYR | LYS | MET | PHE | MET | VAL | SER | ASN | LYS | |
| 4 | THR | VAL | PRO | VAL | LYS | ARG | GLY | CYS | ILE | ASP | |
| 5 | ALA | CYS | PRO | LYS | ASN | SER | LEU | LEU | VAL | LYS | |
| 6 | TYR | VAL | CYS | CYS | ASN | THR | ASP | ARG | CYS | ASN |
Samples:
sample_1: Cytotoxin 3 from Naja kaouthia 3 mM; Cytotoxin 2 from Naja kaouthia 2 mM
sample_2: Cytotoxin 3 from Naja kaouthia 3 mM; Cytotoxin 2 from Naja kaouthia 2 mM
sample_conditions_1: ionic strength: 0 mM; pH: 4.00; pressure: 1 bar; temperature: 303 K
sample_conditions_2: ionic strength: 0 mM; pH: 4.0 pD; pressure: 1 bar; temperature: 303 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 2D DQF-COSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
| 2D ROESY | 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 |
| 2D 1H-13C HSQC-TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 2D DQF-COSY | sample_2 | isotropic | sample_conditions_2 |
| 2D 1H-1H NOESY | sample_2 | isotropic | sample_conditions_2 |
| 2D 1H-1H TOCSY | sample_2 | isotropic | sample_conditions_2 |
Software:
TopSpin v2, Bruker Biospin - collection
CARA v1.9.1.4, Keller and Wuthrich - chemical shift assignment
CYANA v2, Guntert, Mumenthaler and Wuthrich - structure calculation
TALOS v1.9.1.4, Cornilescu, Delaglio and Bax - structure calculation
NMR spectrometers:
- Bruker AVANCE 600 MHz
- Bruker AVANCE 700 MHz
- Bruker AVANCE II 800 MHz
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts