BMRB Entry 18946
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR18946
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Title: Solution structure of the insecticidal spider-venom peptide Aps III
Deposition date: 2013-01-10 Original release date: 2013-03-25
Authors: King, Glenn; Bende, Niraj; Mobli, Mehdi
Citation: Bende, Niraj; Kang, Eunji; Herzig, Volker; Mobli, Mehdi; Bosmans, Frank; Nicholson, Graham; King, Glenn. "The insecticidal toxin Aps III is an atypical knottin peptide that potently blocks insect voltage-gated sodium channels" Not known ., .-..
Assembly members:
As1a, polymer, 38 residues, 3859.327 Da.
Natural source: Common Name: Spiders Taxonomy ID: 12944 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Apomastus schlingeri
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
As1a: SCNSKGTPCTNADECCGGKC
AYNVWNCIGGGCSKTCGY
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 136 |
| 15N chemical shifts | 40 |
| 1H chemical shifts | 209 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | As1a | 1 |
Entities:
Entity 1, As1a 38 residues - 3859.327 Da.
| 1 | SER | CYS | ASN | SER | LYS | GLY | THR | PRO | CYS | THR | ||||
| 2 | ASN | ALA | ASP | GLU | CYS | CYS | GLY | GLY | LYS | CYS | ||||
| 3 | ALA | TYR | ASN | VAL | TRP | ASN | CYS | ILE | GLY | GLY | ||||
| 4 | GLY | CYS | SER | LYS | THR | CYS | GLY | TYR |
Samples:
sample_1: As1a, [U-100% 13C; U-100% 15N], 450 uM; sodium phosphate 20 mM; H2O 95%; D2O 5%
sample_2: As1a, [U-100% 13C; U-100% 15N], 450 uM; sodium phosphate 20 mM; D2O 100%
sample_conditions_1: pH: 6.0; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 3D 1H-13C NOESY aliphatic | sample_2 | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY aromatic | sample_2 | isotropic | sample_conditions_1 |
| 3D 1H-15N NOESY | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCO | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCACB | sample_1 | isotropic | sample_conditions_1 |
| 3D CBCA(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D C(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D H(CCO)NH | sample_1 | isotropic | sample_conditions_1 |
| 4D HC(CO)NH | sample_1 | isotropic | sample_conditions_1 |
Software:
XEASY, Bartels et al. - chemical shift assignment, peak picking
CYANA, Guntert, Mumenthaler and Wuthrich - structure solution
ProcheckNMR, Laskowski and MacArthur - Secondary structure assignment
MolProbity, Davis IW et al. - Analysis of stereochemical quality
TALOS, Cornilescu, Delaglio and Bax - Estimation of dihedral angles
Rowland NMR Toolkit, Hoch, Stern et al. - NMR data transformation
NMR spectrometers:
- Bruker Avance 900 MHz
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts