BMRB Entry 34418
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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/BMR34418
MolProbity Validation Chart
NMR-STAR file interactive viewer.
NMR-STAR v3 text file.
XML gzip file.
RDF gzip file.
All files associated with the entry
Citation: Reynaud, S.; Ciolek, J.; Degueldre, M.; Saez, N.; Sequeira, A.; Duhoo, Y.; Bras, J.; Meudal, H.; Cabo Diez, M.; Fernandez Pedrosa, V.; Verdenaud, M.; Boeri, J.; Pereira Ramos, O.; Ducancel, F.; Vanden Driessche, M.; Fourmy, R.; Violette, A.; Upert, G.; Mourier, G.; Beck-Sickinger, A.; Morl, K.; Landon, C.; Fontes, C.; Minambres Herraiz, R.; Rodriguez de la Vega, R.; Peigneur, S.; Tytgat, J.; Quinton, L.; De Pauw, E.; Vincentelli, R.; Servent, D.; Gilles, N.. "A Venomics approach coupled to high-throughput toxin production strategies identifies the first venom-derived melanocortin receptor agonists." J. Med. Chem. 63, 8250-8264 (2020).
PubMed: 32602722
Assembly members:
entity_1, polymer, 34 residues, 3809.744 Da.
Natural source: Common Name: South African fattail scorpion Taxonomy ID: 170972 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Parabuthus transvaalicus
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
entity_1: QMDMRCSASVECKQKCLKAI
GSIFGKCMNKKCKC
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 1 |
| 1H chemical shifts | 234 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | unit_1 | 1 |
Entities:
Entity 1, unit_1 34 residues - 3809.744 Da.
| 1 | GLN | MET | ASP | MET | ARG | CYS | SER | ALA | SER | VAL | ||||
| 2 | GLU | CYS | LYS | GLN | LYS | CYS | LEU | LYS | ALA | ILE | ||||
| 3 | GLY | SER | ILE | PHE | GLY | LYS | CYS | MET | ASN | LYS | ||||
| 4 | LYS | CYS | LYS | CYS |
Samples:
sample_1: [1-34]M-BUTX-Ptr1a 2.4 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 |
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_1 | isotropic | sample_conditions_1 |
Software:
CNS, Brunger et al. - refinement
ARIA, Linge, O'Donoghue and Nilges - structure calculation
CcpNmr Analysis, Vranken et al. - chemical shift assignment, peak picking
NMR spectrometers:
- Bruker AVANCE III HD 700 MHz