BMRB Entry 34574
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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/BMR34574
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NMR-STAR v3 text file.
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Title: NMR solution structure of Tbo-IT2 PubMed: 33406803
Deposition date: 2020-11-11 Original release date: 2021-03-01
Authors: Mineev, K.; Kornilov, F.; Lushpa, V.; Korolkova, Y.; Maleeva, E.; Andreev, Y.; Kozlov, S.; Arseniev, A.
Citation: Korolkova, Yuliya; Maleeva, Ekaterina; Mikov, Alexander; Lobas, Anna; Solovyeva, Elizaveta; Gorshkov, Mikhail; Andreev, Yaroslav; Peigneur, Steve; Tytgat, Jan; Kornilov, Fedor; Lushpa, Vladislav; Mineev, Konstantin; Kozlov, Sergey. "New Insectotoxin from Tibellus Oblongus Spider Venom Presents Novel Adaptation of ICK Fold" Toxins (Basel) 13, 29-29 (2021).
Assembly members:
entity_1, polymer, 39 residues, 4220.974 Da.
Natural source: Common Name: Tibellus oblongus Taxonomy ID: 336685 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Tibellus oblongus
Experimental source: Production method: recombinant technology Host organism: Escherichia coli BL21(DE3) Vector: pET32b+
Entity Sequences (FASTA):
entity_1: CIQRHRSCRKSSECCGCSVC
QCNLFGQNCQCKSGGLIAC
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 80 |
| 15N chemical shifts | 40 |
| 1H chemical shifts | 238 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | unit_1 | 1 |
Entities:
Entity 1, unit_1 39 residues - 4220.974 Da.
| 1 | CYS | ILE | GLN | ARG | HIS | ARG | SER | CYS | ARG | LYS | ||||
| 2 | SER | SER | GLU | CYS | CYS | GLY | CYS | SER | VAL | CYS | ||||
| 3 | GLN | CYS | ASN | LEU | PHE | GLY | GLN | ASN | CYS | GLN | ||||
| 4 | CYS | LYS | SER | GLY | GLY | LEU | ILE | ALA | CYS |
Samples:
sample_1: peptide 1.3 ± 0.2 mM
sample_conditions_1: ionic strength: 0 Not defined; pH: 3.0; pressure: 1 atm; temperature: 303 K
sample_conditions_2: ionic strength: 0 Not defined; pH: 3.0 pD; pressure: 1 atm; temperature: 303 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 aliphatic | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H COSY | sample_1 | isotropic | sample_conditions_2 |
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_2 |
| 2D 1H-13C HSQC aliphatic | sample_1 | isotropic | sample_conditions_2 |
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_2 |
Software:
CYANA v3.98.13, Guntert P. - structure calculation
MOLMOL v2K.2, Koradi, Billeter and Wuthrich - data analysis
CARA v1.9.1.7, Keller and Wuthrich - chemical shift assignment, peak picking
NMR spectrometers:
- Bruker AVANCE III 600 MHz
Download HSQC peak lists in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts