BMRB Entry 30711
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR30711
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Title: NMR Solution Structure of Excelsatoxin A PubMed: 32938666
Deposition date: 2020-01-09 Original release date: 2020-09-28
Authors: Harvey, P.; Durek, T.; Craik, D.
Citation: Gilding, Edward; Jami, Sina; Deuis, Jennifer; Israel, Mathilde; Harvey, Peta; Poth, Aaron; Rehm, Fabian; Stow, Jennifer; Robinson, Samuel; Yap, Kuok; Brown, Darren; Hamilton, Brett; Andersson, David; Craik, David; Vetter, Irina; Durek, Thomas. "Neurotoxic peptides from the venom of the giant Australian stinging tree" Sci. Adv. 6, .-. (2020).
Assembly members:
entity_1, polymer, 36 residues, 3888.710 Da.
Natural source: Common Name: Dendrocnide excelsa Taxonomy ID: 647263 Superkingdom: Eukaryota Kingdom: Viridiplantae Genus/species: Dendrocnide excelsa
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
entity_1: LPRCDSPFCSLFRIGLCGDK
CTCVPLPIFGLCVPDV
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 89 |
| 15N chemical shifts | 28 |
| 1H chemical shifts | 239 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | unit_1 | 1 |
Entities:
Entity 1, unit_1 36 residues - 3888.710 Da.
| 1 | LEU | PRO | ARG | CYS | ASP | SER | PRO | PHE | CYS | SER | ||||
| 2 | LEU | PHE | ARG | ILE | GLY | LEU | CYS | GLY | ASP | LYS | ||||
| 3 | CYS | THR | CYS | VAL | PRO | LEU | PRO | ILE | PHE | GLY | ||||
| 4 | LEU | CYS | VAL | PRO | ASP | VAL |
Samples:
sample_1: peptide 1.0 ± 0.1 mM
sample_2: peptide 1 ± 0.1 mM
sample_conditions_1: ionic strength: 0 Not defined; pH: 3.0; 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-1H ECOSY | sample_2 | isotropic | sample_conditions_1 |
| 2D 1H-1H TOCSY | sample_2 | isotropic | sample_conditions_1 |
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC aliphatic | sample_2 | isotropic | sample_conditions_1 |
Software:
TopSpin, Bruker Biospin - collection
CcpNmr Analysis, CCPN - chemical shift assignment
CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation
CNS, Brunger, Adams, Clore, Gros, Nilges and Read - refinement
NMR spectrometers:
- Bruker AVANCE III 600 MHz
- Bruker AVANCE NEO 900 MHz
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts