BMRB Entry 25703
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS, SPARTA
BMRB Entry DOI: doi:10.13018/BMR25703
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Title: Structure of the reduced and oxidized state of the mutant D24A of yeast thioredoxin 1: insight into the mechanism for the closing of the water cavity PubMed: 26482062
Deposition date: 2015-07-13 Original release date: 2015-10-26
Authors: Iqbal, Anwar; Moraes, Adolfo; Valente, Ana Paula; Almeida, Fabio
Citation: Iqbal, Anwar; Moraes, Adolfo; Valente, Ana Paula; Almeida, Fabio. "Structures of the reduced and oxidized state of the mutant D24A of yeast thioredoxin 1: insights into the mechanism for the closing of the water cavity" J. Biomol. NMR 63, 417-423 (2015).
Assembly members:
Yeast_Thioredoxin_1_Oxidized, polymer, 103 residues, 11201.019 Da.
Natural source: Common Name: baker's yeast Taxonomy ID: not available Superkingdom: Eukaryota Kingdom: Fungi Genus/species: SACCHAROMYCES CEREVISIAE
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
Yeast_Thioredoxin_1_Oxidized: MVTQFKTASEFDSAIAQDKL
VVVAFYATWCGPCKMIAPMI
EKFSEQYPQADFYKLDVDEL
GDVAQKNEVSAMPTLLLFKN
GKEVAKVVGANPAAIKQAIA
ANA
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 421 |
| 15N chemical shifts | 101 |
| 1H chemical shifts | 656 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | oxidized form of thioredoxin 1 from Sacharomyces cerevisiae | 1 |
Entities:
Entity 1, oxidized form of thioredoxin 1 from Sacharomyces cerevisiae 103 residues - 11201.019 Da.
| 1 | MET | VAL | THR | GLN | PHE | LYS | THR | ALA | SER | GLU | ||||
| 2 | PHE | ASP | SER | ALA | ILE | ALA | GLN | ASP | LYS | LEU | ||||
| 3 | VAL | VAL | VAL | ALA | PHE | TYR | ALA | THR | TRP | CYS | ||||
| 4 | GLY | PRO | CYS | LYS | MET | ILE | ALA | PRO | MET | ILE | ||||
| 5 | GLU | LYS | PHE | SER | GLU | GLN | TYR | PRO | GLN | ALA | ||||
| 6 | ASP | PHE | TYR | LYS | LEU | ASP | VAL | ASP | GLU | LEU | ||||
| 7 | GLY | ASP | VAL | ALA | GLN | LYS | ASN | GLU | VAL | SER | ||||
| 8 | ALA | MET | PRO | THR | LEU | LEU | LEU | PHE | LYS | ASN | ||||
| 9 | GLY | LYS | GLU | VAL | ALA | LYS | VAL | VAL | GLY | ALA | ||||
| 10 | ASN | PRO | ALA | ALA | ILE | LYS | GLN | ALA | ILE | ALA | ||||
| 11 | ALA | ASN | ALA |
Samples:
D24A_oxidized: yTrx1D24A, [U-100% 13C; U-100% 15N], 850 uM; H2O 90%; D2O 10%
sample_conditions_1: ionic strength: 0.02 M; pH: 7; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N HSQC | D24A_oxidized | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC aliphatic | D24A_oxidized | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC aromatic | D24A_oxidized | isotropic | sample_conditions_1 |
| 3D HCCH-TOCSY | D24A_oxidized | isotropic | sample_conditions_1 |
| 3D HCCH-COSY | D24A_oxidized | isotropic | sample_conditions_1 |
| 3D CBCA(CO)NH | D24A_oxidized | isotropic | sample_conditions_1 |
| 3D HNCO | D24A_oxidized | isotropic | sample_conditions_1 |
| 3D HNCACB | D24A_oxidized | isotropic | sample_conditions_1 |
| 3D HBHA(CO)NH | D24A_oxidized | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY | D24A_oxidized | isotropic | sample_conditions_1 |
| 3D 1H-15N NOESY | D24A_oxidized | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY aromatic | D24A_oxidized | isotropic | sample_conditions_1 |
Software:
ARIA varia2.3, Brunger, Adams, Clore, Gros, Nilges and Read, Linge, O'Donoghue and Nilges - refinement, structure solution
NMR spectrometers:
- Bruker Avance 600 MHz
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts