BMRB Entry 30727
Chem Shift validation: AVS_anomalous, AVS_full
BMRB Entry DOI: doi:10.13018/BMR30727
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Title: NMR solution structure of natural scorpion toxin Cl13 PubMed: 32569846
Deposition date: 2020-02-24 Original release date: 2020-07-05
Authors: del Rio Portilla, F.; Delepierre, M.; Lopez Giraldo, A.
Citation: Lopez-Giraldo, A.; Olamendi-Portugal, T.; Riano-Umbarila, L.; Becerril, B.; Possani, L.; Delepierre, M.; Rio-Portilla, F.. "The three-dimensional structure of the toxic peptide Cl13 from the scorpion Centruroides limpidus." Toxicon ., .-. (2020).
Assembly members:
entity_1, polymer, 67 residues, 7866.033 Da.
Natural source: Common Name: Mexican scorpion Taxonomy ID: 6876 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Centruroides limpidus
Experimental source: Production method: .
Entity Sequences (FASTA):
entity_1: KEGYLVDYHTGCKYTCAKLG
DNDYCVRECRLRYYQSAHGY
CYAFACWCTHLYEQAVVWPL
PNKRCKX
- assigned_chemical_shifts
- spectral_peak_list
| Data type | Count |
| 13C chemical shifts | 241 |
| 15N chemical shifts | 65 |
| 1H chemical shifts | 459 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | unit_1 | 1 |
Entities:
Entity 1, unit_1 67 residues - 7866.033 Da.
| 1 | LYS | GLU | GLY | TYR | LEU | VAL | ASP | TYR | HIS | THR | ||||
| 2 | GLY | CYS | LYS | TYR | THR | CYS | ALA | LYS | LEU | GLY | ||||
| 3 | ASP | ASN | ASP | TYR | CYS | VAL | ARG | GLU | CYS | ARG | ||||
| 4 | LEU | ARG | TYR | TYR | GLN | SER | ALA | HIS | GLY | TYR | ||||
| 5 | CYS | TYR | ALA | PHE | ALA | CYS | TRP | CYS | THR | HIS | ||||
| 6 | LEU | TYR | GLU | GLN | ALA | VAL | VAL | TRP | PRO | LEU | ||||
| 7 | PRO | ASN | LYS | ARG | CYS | LYS | NH2 |
Samples:
sample_1: Cl13 2.5 mM
sample_conditions_1: ionic strength: 20 mM; pH: 4.7; pressure: 1 atm; temperature: 288 K
sample_conditions_2: ionic strength: 20 mM; pH: 4.7; pressure: 1 atm; temperature: 298 K
sample_conditions_3: ionic strength: 20 mM; pH: 4.7; pressure: 1 atm; temperature: 303 K
sample_conditions_4: ionic strength: 20 mM; pH: 4.7; pressure: 1 atm; temperature: 313 K
sample_conditions_5: ionic strength: 20 mM; pH: 4.7; pressure: 1 atm; temperature: 318 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_2 |
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_2 |
| 2D DQF-COSY | sample_1 | isotropic | sample_conditions_2 |
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_2 |
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_3 |
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_5 |
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_4 |
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_5 |
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_4 |
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_3 |
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_2 |
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
| 2D DQF-COSY | sample_1 | isotropic | sample_conditions_5 |
| 2D DQF-COSY | sample_1 | isotropic | sample_conditions_4 |
| 2D DQF-COSY | sample_1 | isotropic | sample_conditions_3 |
| 2D DQF-COSY | sample_1 | isotropic | sample_conditions_2 |
| 2D DQF-COSY | sample_1 | isotropic | sample_conditions_1 |
| 13C HMBC | sample_1 | isotropic | sample_conditions_2 |
| 13C HSQCTOCSY | sample_1 | isotropic | sample_conditions_2 |
| 2D 1H-13C HSQC | sample_1 | isotropic | sample_conditions_2 |
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_2 |
Software:
CYANA, Guntert, Mumenthaler and Wuthrich - geometry optimization, structure calculation
NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing
Amber v16, Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, and Kollman - refinement
CARA v1.5, Keller and Wuthrich - chemical shift assignment
CARA, Keller and Wuthrich - peak picking
TALOS vN, Cornilescu, Delaglio and Bax - chemical shift calculation
NMR spectrometers:
- Bruker AVANCE 800 MHz
- Bruker AVANCE III 600 MHz
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts