BMRB Entry 17242
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR17242
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Title: Solution Structures of Oxidized and Reduced Thioredoxin C from M. tb PubMed: 23229911
Deposition date: 2010-10-07 Original release date: 2013-07-01
Authors: Olson, Andrew; Cai, Sheng; Sem, Dan
Citation: Olson, Andrew; Neumann, Terrence; Cai, Sheng; Sem, Daniel. "Solution structures of Mycobacterium tuberculosis thioredoxin C and models of intact thioredoxin system suggest new approaches to inhibitor and drug design" Proteins 81, 675-689 (2013).
Assembly members:
entity, polymer, 116 residues, 12557.545 Da.
Natural source: Common Name: Mycobacterium tuberculosis Taxonomy ID: 1773 Superkingdom: Eubacteria Kingdom: not available Genus/species: Mycobacterium tuberculosis
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
entity: MTDSEKSATIKVTDASFATD
VLSSNKPVLVDFWATWCGPC
KMVAPVLEEIATERATDLTV
AKLDVDTNPETARNFQVVSI
PTLILFKDGQPVKRIVGAKG
KAALLRELSDVVPNLN
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 351 |
| 15N chemical shifts | 104 |
| 1H chemical shifts | 759 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | Thioredoxin C | 1 |
Entities:
Entity 1, Thioredoxin C 116 residues - 12557.545 Da.
| 1 | MET | THR | ASP | SER | GLU | LYS | SER | ALA | THR | ILE | ||||
| 2 | LYS | VAL | THR | ASP | ALA | SER | PHE | ALA | THR | ASP | ||||
| 3 | VAL | LEU | SER | SER | ASN | LYS | PRO | VAL | LEU | VAL | ||||
| 4 | ASP | PHE | TRP | ALA | THR | TRP | CYS | GLY | PRO | CYS | ||||
| 5 | LYS | MET | VAL | ALA | PRO | VAL | LEU | GLU | GLU | ILE | ||||
| 6 | ALA | THR | GLU | ARG | ALA | THR | ASP | LEU | THR | VAL | ||||
| 7 | ALA | LYS | LEU | ASP | VAL | ASP | THR | ASN | PRO | GLU | ||||
| 8 | THR | ALA | ARG | ASN | PHE | GLN | VAL | VAL | SER | ILE | ||||
| 9 | PRO | THR | LEU | ILE | LEU | PHE | LYS | ASP | GLY | GLN | ||||
| 10 | PRO | VAL | LYS | ARG | ILE | VAL | GLY | ALA | LYS | GLY | ||||
| 11 | LYS | ALA | ALA | LEU | LEU | ARG | GLU | LEU | SER | ASP | ||||
| 12 | VAL | VAL | PRO | ASN | LEU | ASN |
Samples:
H2O_sample: Thioredoxin C, [U-13C; U-15N], 1.2 mM; potassium phosphate 50 mM
D2O_sample: Thioredoxin C, [U-13C; U-15N], 1.2 mM; potassium phosphate 50 mM
sample_conditions_1: ionic strength: 0.05 M; pH: 6.3; pressure: 1 atm; temperature: 273 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N HSQC | H2O_sample | isotropic | sample_conditions_1 |
| 3D CBCA(CO)NH | H2O_sample | isotropic | sample_conditions_1 |
| 3D C(CO)NH | H2O_sample | isotropic | sample_conditions_1 |
| 3D HNCO | H2O_sample | isotropic | sample_conditions_1 |
| 3D HNCA | H2O_sample | isotropic | sample_conditions_1 |
| 3D HNCACB | H2O_sample | isotropic | sample_conditions_1 |
| 3D HBHA(CO)NH | H2O_sample | isotropic | sample_conditions_1 |
| 3D HN(CO)CA | H2O_sample | isotropic | sample_conditions_1 |
| 3D H(CCO)NH | H2O_sample | isotropic | sample_conditions_1 |
| 3D HCCH-TOCSY | D2O_sample | isotropic | sample_conditions_1 |
| 3D 1H-15N NOESY | H2O_sample | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY | D2O_sample | isotropic | sample_conditions_1 |
Software:
CYANA v2.1, Guntert, Mumenthaler and Wuthrich - structure solution
NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing
NMRView, Johnson, One Moon Scientific - chemical shift assignment, data analysis
SPARKY, Goddard - chemical shift assignment, data analysis, peak picking
AMBER, Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm - geometry optimization, refinement
NMR spectrometers:
- Varian INOVA 600 MHz
Related Database Links:
| BMRB | 17268 |
| PDB | |
| DBJ | BAH28242 BAL68058 BAQ08156 GAA43797 |
| EMBL | CAA65071 CAL70004 CAL73962 CCC28997 CCC46265 |
| GB | AAK48398 ABQ75742 ABR08274 ACT27071 AEB06115 |
| REF | NP_218431 NP_857580 WP_003400164 WP_015288674 WP_031662639 |
| SP | P0A617 P9WG66 P9WG67 |
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts