BMRB Entry 34883
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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/BMR34883
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Title: NMR solution structure of thyropin IrThy-Cd from the hard tick Ixodes ricinus PubMed: 38396918
Deposition date: 2023-11-23 Original release date: 2024-02-26
Authors: Srb, P.; Veverka, V.; Matouskova, Z.; Orsaghova, K.; Mares, M.
Citation: Matouskova, Zuzana; Orsaghova, Katarina; Srb, Pavel; Pytelkova, Jana; Kukacka, Zdenek; Busa, Michal; Hajdusek, Ondrej; Sima, Radek; Fabry, Milan; Novak, Petr; Horn, Martin; Kopacek, Petr; Mares, Michael. "An Unusual Two-Domain Thyropin from Tick Saliva: NMR Solution Structure and Highly Selective Inhibition of Cysteine Cathepsins Modulated by Glycosaminoglycans" Int. J. Mol. Sci. 25, 2240-2240 (2024).
Assembly members:
entity_1, polymer, 72 residues, 7849.624 Da.
Natural source: Common Name: castor bean tick Taxonomy ID: 34613 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Ixodes ricinus
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
entity_1: GAMGKCLAEHHEKSKSTHSQ
VGDDIPKCNLASGYYEQMQC
NTQQHWCVDPESGTALGERR
SGGCTEAARDHC
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 218 |
| 15N chemical shifts | 55 |
| 1H chemical shifts | 345 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | unit_1 | 1 |
Entities:
Entity 1, unit_1 72 residues - 7849.624 Da.
| 1 | GLY | ALA | MET | GLY | LYS | CYS | LEU | ALA | GLU | HIS | ||||
| 2 | HIS | GLU | LYS | SER | LYS | SER | THR | HIS | SER | GLN | ||||
| 3 | VAL | GLY | ASP | ASP | ILE | PRO | LYS | CYS | ASN | LEU | ||||
| 4 | ALA | SER | GLY | TYR | TYR | GLU | GLN | MET | GLN | CYS | ||||
| 5 | ASN | THR | GLN | GLN | HIS | TRP | CYS | VAL | ASP | PRO | ||||
| 6 | GLU | SER | GLY | THR | ALA | LEU | GLY | GLU | ARG | ARG | ||||
| 7 | SER | GLY | GLY | CYS | THR | GLU | ALA | ALA | ARG | ASP | ||||
| 8 | HIS | CYS |
Samples:
sample_1: Tyropin, [U-13C; U-15N], 200 uM; sodium chloride 100 mM; TRIS 25 mM
sample_conditions_1: ionic strength: 125 mM; pH: 8.0; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 3D 1H-13C NOESY | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-15N NOESY | 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 HNCO | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCACO | sample_1 | isotropic | sample_conditions_1 |
Software:
TopSpin, Bruker Biospin - collection
CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation
NMRFAM-SPARKY, NMRFAM-SPARKY - chemical shift assignment
NMR spectrometers:
- Bruker AVANCE 850 MHz
Download HSQC peak lists in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts