BMRB Entry 30089
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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/BMR30089
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Title: Solution Structure of Hge36: Scorpine-like Peptide from Hadrurus Gertschi PubMed: 27314815
Deposition date: 2016-05-13 Original release date: 2016-06-24
Authors: Flores-Solis, D.; Rodriguez De La Vega, R.; del Rio-Portilla, F.
Citation: Flores-Solis, D., D.; Toledano-Magana, Y., Y.; Rodriguez-Lima, O., O.; Rodriguez De La Vega, R., R.; Cano-Sanchez, P., P.; del Rio-Portilla, F., F.. "Solution structure and antiparasitic activity of scorpine-like peptides from Hoffmannihadrurus gertschi" FEBS Lett. 590, 2286-2296 (2016).
Assembly members:
Hge-scorpine, polymer, 44 residues, 4812.619 Da.
Natural source: Common Name: Scorpion Taxonomy ID: 380989 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Hadrurus gertschi
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
Hge-scorpine: AKNQFGCFANVDVKGDCKRH
CKAEDKEGICHGTKCKCGVP
ISYL
- assigned_chemical_shifts
- spectral_peak_list
| Data type | Count |
| 1H chemical shifts | 292 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | entity_1 | 1 |
Entities:
Entity 1, entity_1 44 residues - 4812.619 Da.
| 1 | ALA | LYS | ASN | GLN | PHE | GLY | CYS | PHE | ALA | ASN | ||||
| 2 | VAL | ASP | VAL | LYS | GLY | ASP | CYS | LYS | ARG | HIS | ||||
| 3 | CYS | LYS | ALA | GLU | ASP | LYS | GLU | GLY | ILE | CYS | ||||
| 4 | HIS | GLY | THR | LYS | CYS | LYS | CYS | GLY | VAL | PRO | ||||
| 5 | ILE | SER | TYR | LEU |
Samples:
sample_1: HgeD 3.0 mM; H2O 95%; D2O 5%
sample_conditions_1: ionic strength: 0 mM; pH: 3.5; pressure: 0.98 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 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 |
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
Software:
CARA v1.8, Keller and Wuthrich - chemical shift assignment, peak picking
CYANA v2.1, Guntert, Mumenthaler and Wuthrich - structure calculation
AMBER v9.0, Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman - refinement
NMR spectrometers:
- Bruker AvanceIII 700 MHz
- Varian INOVA 500 MHz