BMRB Entry 34268
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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/BMR34268
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Title: NMR structure of the scorpion toxin AmmTx3 PubMed: 30529150
Deposition date: 2018-05-04 Original release date: 2019-01-25
Authors: Landon, C.; Meudal, H.
Citation: Zoukimian, C.; Meudal, H.; De Waard, S.; Ouares, K.; Nicolas, S.; Canepari, M.; Beroud, R.; Landon, C.; De Waard, M.; Boturyn, D.. "Synthesis by native chemical ligation and characterization of the scorpion toxin AmmTx3." Bioorg. Med. Chem. 27, 247-253 (2019).
Assembly members:
entity_1, polymer, 37 residues, 3834.563 Da.
Natural source: Common Name: Scorpion Taxonomy ID: 6860 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Androctonus mauritanicus
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
entity_1: XIETNKKCQGGSCASVCRKV
IGVAAGKCINGRCVCYP
- assigned_chemical_shifts
| Data type | Count |
| 15N chemical shifts | 34 |
| 1H chemical shifts | 241 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | entity_1 | 1 |
Entities:
Entity 1, entity_1 37 residues - 3834.563 Da.
| 1 | PCA | ILE | GLU | THR | ASN | LYS | LYS | CYS | GLN | GLY | ||||
| 2 | GLY | SER | CYS | ALA | SER | VAL | CYS | ARG | LYS | VAL | ||||
| 3 | ILE | GLY | VAL | ALA | ALA | GLY | LYS | CYS | ILE | ASN | ||||
| 4 | GLY | ARG | CYS | VAL | CYS | TYR | PRO |
Samples:
sample_1: AmmTx3 1.2 mM
sample_conditions_1: ionic strength: 0 mM; pH: 4.5; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
| 15N Sofast HMQC | sample_1 | isotropic | sample_conditions_1 |
Software:
TOPSPIN, Bruker Biospin - collection, processing
CcpNMR, CCPN - chemical shift assignment
ARIA, Linge, O'Donoghue and Nilges - refinement, structure calculation
NMR spectrometers:
- Bruker AvanceIII 700 MHz
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts