BMRB Entry 19938
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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/BMR19938
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Title: Solution NMR structure of a putative thioredoxin (ECH_0218) in the oxidized state from Ehrlichia chaffeensis, the etiological agent responsible for human monocytic ehrlichiosis. Seattle Structural Genomics Center for Infectious Disease target EhchA.00546.a
Deposition date: 2014-04-24 Original release date: 2014-05-12
Authors: Buchko, Garry
Citation: Buchko, Garry; Hewitt, Stephan; Van Voorhis, Wesley; Myler, Peter. "Solution structure of the Ehrlichia chaffeensis thioredoxin ECH_0218 in the reduced and oxidized states: disorder around the CXXC active site" Not known ., .-..
Assembly members:
entity, polymer, 256 residues, 28706.621 Da.
Natural source: Common Name: a-proteobacteria Taxonomy ID: 205920 Superkingdom: Bacteria Kingdom: not available Genus/species: EHRLICHIA CHAFFEENSIS
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
entity: MAHHHHHHMGTLEAQTQGPG
SMIEQIGDSEFDNKVTSCND
NILILVDFWAPWCGPCRSLE
PQLEKLAQQYTENVKIYKIN
IEDNQDVATQYGVSAIPTIL
MFKNGKKLSQVIGADISKII
SEINNNINMAHHHHHHMGTL
EAQTQGPGSMIEQIGDSEFD
NKVTSCNDNILILVDFWAPW
CGPCRSLEPQLEKLAQQYTE
NVKIYKINIEDNQDVATQYG
VSAIPTILMFKNGKKLSQVI
GADISKIISEINNNIN
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 352 |
| 15N chemical shifts | 117 |
| 1H chemical shifts | 700 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | putative thioredoxin (ECH_0218) in the oxidized state | 1 |
Entities:
Entity 1, putative thioredoxin (ECH_0218) in the oxidized state 256 residues - 28706.621 Da.
| 1 | MET | ALA | HIS | HIS | HIS | HIS | HIS | HIS | MET | GLY | ||||
| 2 | THR | LEU | GLU | ALA | GLN | THR | GLN | GLY | PRO | GLY | ||||
| 3 | SER | MET | ILE | GLU | GLN | ILE | GLY | ASP | SER | GLU | ||||
| 4 | PHE | ASP | ASN | LYS | VAL | THR | SER | CYS | ASN | ASP | ||||
| 5 | ASN | ILE | LEU | ILE | LEU | VAL | ASP | PHE | TRP | ALA | ||||
| 6 | PRO | TRP | CYS | GLY | PRO | CYS | ARG | SER | LEU | GLU | ||||
| 7 | PRO | GLN | LEU | GLU | LYS | LEU | ALA | GLN | GLN | TYR | ||||
| 8 | THR | GLU | ASN | VAL | LYS | ILE | TYR | LYS | ILE | ASN | ||||
| 9 | ILE | GLU | ASP | ASN | GLN | ASP | VAL | ALA | THR | GLN | ||||
| 10 | TYR | GLY | VAL | SER | ALA | ILE | PRO | THR | ILE | LEU | ||||
| 11 | MET | PHE | LYS | ASN | GLY | LYS | LYS | LEU | SER | GLN | ||||
| 12 | VAL | ILE | GLY | ALA | ASP | ILE | SER | LYS | ILE | ILE | ||||
| 13 | SER | GLU | ILE | ASN | ASN | ASN | ILE | ASN | MET | ALA | ||||
| 14 | HIS | HIS | HIS | HIS | HIS | HIS | MET | GLY | THR | LEU | ||||
| 15 | GLU | ALA | GLN | THR | GLN | GLY | PRO | GLY | SER | MET | ||||
| 16 | ILE | GLU | GLN | ILE | GLY | ASP | SER | GLU | PHE | ASP | ||||
| 17 | ASN | LYS | VAL | THR | SER | CYS | ASN | ASP | ASN | ILE | ||||
| 18 | LEU | ILE | LEU | VAL | ASP | PHE | TRP | ALA | PRO | TRP | ||||
| 19 | CYS | GLY | PRO | CYS | ARG | SER | LEU | GLU | PRO | GLN | ||||
| 20 | LEU | GLU | LYS | LEU | ALA | GLN | GLN | TYR | THR | GLU | ||||
| 21 | ASN | VAL | LYS | ILE | TYR | LYS | ILE | ASN | ILE | GLU | ||||
| 22 | ASP | ASN | GLN | ASP | VAL | ALA | THR | GLN | TYR | GLY | ||||
| 23 | VAL | SER | ALA | ILE | PRO | THR | ILE | LEU | MET | PHE | ||||
| 24 | LYS | ASN | GLY | LYS | LYS | LEU | SER | GLN | VAL | ILE | ||||
| 25 | GLY | ALA | ASP | ILE | SER | LYS | ILE | ILE | SER | GLU | ||||
| 26 | ILE | ASN | ASN | ASN | ILE | ASN |
Samples:
sample_1: entity, [U-99% 13C; U-99% 15N], 1 ± 0.2 mM; sodium chloride 100 ± 2 mM; TRIS 20 ± 1 mM; H2O 93%; D2O 7%
sample_conditions_1: ionic strength: 0.12 M; pH: 7; pressure: 1 atm; temperature: 293 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 3D HNCACB | sample_1 | isotropic | sample_conditions_1 |
| 3D C(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC aliphatic | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC aromatic | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY aliphatic | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY aromatic | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY | sample_1 | isotropic | sample_conditions_1 |
| deuterium exchange | sample_1 | isotropic | sample_conditions_1 |
Software:
CNS v1.1, Brunger, Adams, Clore, Gros, Nilges and Read - final refinement with explicit water, refinement
SPARKY v3.115, Goddard - data analysis, peak picking
CYANA v2.1, Guntert, Mumenthaler and Wuthrich - peak picking, structure solution
Felix v2007, Accelrys Software Inc. - processing
PSVS v1.5, Bhattacharya and Montelione - data analysis
TALOS v+, Cornilescu, Delaglio and Bax - data analysis
NMR spectrometers:
- Varian INOVA 600 MHz
- Varian VNMRS 750 MHz
- Varian VNMRS 800 MHz
Related Database Links:
| PDB |
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts