BMRB Entry 25421
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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/BMR25421
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Title: NMR structure of spider toxin- G7W/N24S mutant of TRTX-Hhn2b PubMed: 26429937
Deposition date: 2015-01-08 Original release date: 2015-12-21
Authors: Klint, Julie; Chin, Yanni; Mobli, Medhi
Citation: Klint, Julie; Chin, Yanni; Mobli, Medhi. "Rational Engineering Defines a Molecular Switch That Is Essential for Activity of Spider-Venom Peptides against the Analgesics Target NaV1.7" Mol. Pharmacol. 88, 1002-1010 (2015).
Assembly members:
GWHhn2b, polymer, 34 residues, 3793.473 Da.
Natural source: Common Name: Chinese bird spider Taxonomy ID: 209901 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Haplopelma hainanum
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
GWHhn2b: AECKGFWKSCVPGKNECCSG
YACSSRDKWCKVLL
- assigned_chemical_shifts
- spectral_peak_list
| Data type | Count |
| 13C chemical shifts | 145 |
| 15N chemical shifts | 35 |
| 1H chemical shifts | 222 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | G7W/N24S Hhn2b | 1 |
Entities:
Entity 1, G7W/N24S Hhn2b 34 residues - 3793.473 Da.
| 1 | ALA | GLU | CYS | LYS | GLY | PHE | TRP | LYS | SER | CYS | ||||
| 2 | VAL | PRO | GLY | LYS | ASN | GLU | CYS | CYS | SER | GLY | ||||
| 3 | TYR | ALA | CYS | SER | SER | ARG | ASP | LYS | TRP | CYS | ||||
| 4 | LYS | VAL | LEU | LEU |
Samples:
sample_1: GWHhn2b, [U-99% 13C; U-99% 15N], 300 uM; Sodium acetate 20 mM; D2O 5%; H2O 95%
sample_conditions_1: ionic strength: 20 mM; pH: 5; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_1 | isotropic | sample_conditions_1 |
| 3D HBHA(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCO | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCACB | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY aliphatic | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY aromatic | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-15N NOESY | sample_1 | isotropic | sample_conditions_1 |
| 3D HCCH-TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 3D HBHA(CO)NH | sample_1 | isotropic | sample_conditions_1 |
Software:
TOPSPIN, Bruker Biospin - collection
CcpNmr_Analysis v2.4, CCPN - chemical shift assignment
CYANA v3.0, Guntert, Mumenthaler and Wuthrich - structure solution
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