BMRB Entry 25774
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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/BMR25774
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Title: Chemical Shift Assignments and Structure Determination for spider toxin, U4-agatoxin-Ao1a
Deposition date: 2015-08-27 Original release date: 2016-08-25
Authors: Pineda, Sandy; Chin, Yanni; Mobli, Mehdi; King, Glenn
Citation: Pineda, Sandy; Chin, Yanni; Senff, Sebastian; Mobli, Mehdi; Escoubas, Pierre; Nicholson, Graham; Kass, Quentin; Fry, Bryan; Mattick, John; King, Glenn. "Single-gene recruitment underlies venom complexity in the Australian Funnel-web spider Hadronyche infensa" Nat Commun ., .-..
Assembly members:
U4-agatoxin-Ao1a, polymer, 32 residues, 3429.153 Da.
Natural source: Common Name: spiders Taxonomy ID: 293813 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Agelena orientalis
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
U4-agatoxin-Ao1a: GYCAEKGIKCHNIHCCSGLT
CKCKGSSCVCRK
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 124 |
| 15N chemical shifts | 31 |
| 1H chemical shifts | 191 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | spider toxin, U4-agatoxin-Ao1a | 1 |
Entities:
Entity 1, spider toxin, U4-agatoxin-Ao1a 32 residues - 3429.153 Da.
| 1 | GLY | TYR | CYS | ALA | GLU | LYS | GLY | ILE | LYS | CYS | ||||
| 2 | HIS | ASN | ILE | HIS | CYS | CYS | SER | GLY | LEU | THR | ||||
| 3 | CYS | LYS | CYS | LYS | GLY | SER | SER | CYS | VAL | CYS | ||||
| 4 | ARG | LYS |
Samples:
sample_1: SF23, [U-99% 13C; U-99% 15N], 300 uM; D2O 5%; MES 20 mM; DSS 10 uM; sodium azide 5%; H2O 90%
sample_conditions_1: pH: 6; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 3D CBCA(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCACB | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-15N NOESY | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY aromatic | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY aliphatic | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCO | sample_1 | isotropic | sample_conditions_1 |
| 4D HCC(CO)NH-TOCSY | sample_1 | isotropic | sample_conditions_1 |
Software:
TOPSPIN, Bruker Biospin - collection, processing
SPARKY, Goddard - chemical shift assignment
TALOS vtalos+, Cornilescu, Delaglio and Bax - Obtain dihedral angle restraints
CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation
Rowland_NMR_Toolkit, Hoch JC - processing NUS data
NMR spectrometers:
- Bruker Avance II+ 900 MHz
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts