BMRB Entry 30951
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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/BMR30951
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NMR-STAR v3 text file.
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Title: NMR solution structure of a neurotoxic thionin from Urtica ferox PubMed: 35780839
Deposition date: 2021-09-16 Original release date: 2022-07-21
Authors: Durek, T.; Harvey, P.; Craik, D.
Citation: Xie, Jing; Robinson, Samuel; Gilding, Edward; Jami, Sina; Deuis, Jennifer; Rehm, Fabian; Yap, Kuok; Ragnarsson, Lotten; Chan, Lai Yue; Hamilton, Brett; Harvey, Peta; Craik, David; Vetter, Irina; Durek, Thomas. "Neurotoxic and cytotoxic peptides underlie the painful stings of the tree nettle Urtica ferox" J. Biol. Chem. 298, 102218-102218 (2022).
Assembly members:
entity_1, polymer, 42 residues, 4379.144 Da.
Natural source: Common Name: Urtica ferox Taxonomy ID: 1435581 Superkingdom: Eukaryota Kingdom: Viridiplantae Genus/species: Urtica ferox
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
entity_1: KSCCPSTTARNIYNTCRFGG
GSRTLCAKLSGCKIVSGTTC
PK
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 101 |
| 15N chemical shifts | 33 |
| 1H chemical shifts | 215 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | unit_1 | 1 |
Entities:
Entity 1, unit_1 42 residues - 4379.144 Da.
| 1 | LYS | SER | CYS | CYS | PRO | SER | THR | THR | ALA | ARG | ||||
| 2 | ASN | ILE | TYR | ASN | THR | CYS | ARG | PHE | GLY | GLY | ||||
| 3 | GLY | SER | ARG | THR | LEU | CYS | ALA | LYS | LEU | SER | ||||
| 4 | GLY | CYS | LYS | ILE | VAL | SER | GLY | THR | THR | CYS | ||||
| 5 | PRO | LYS |
Samples:
sample_1: Urthi-1 4.4 ± 0.2 mg/mL
sample_conditions_1: pH: 4.1; pressure: 1 atm; temperature: 298.0 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-13C HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
Software:
CNS, Brunger A. T. et.al. - refinement
CYANA v3.98.13, Guentert - refinement, structure calculation
TopSpin, Bruker Biospin - processing
CcpNmr Analysis, CCPN - chemical shift assignment
NMR spectrometers:
- Bruker AVANCE III HD 600 MHz
Download HSQC peak lists in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts