BMRB Entry 17763
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR17763
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Title: NMR solution structure of native TdPI-short PubMed: 22033478
Deposition date: 2011-07-06 Original release date: 2011-12-02
Authors: Bronsoms, Silvia; Pantoja-Uceda, David; Gabrijelcic-Geiger, Dusica; Sanglas, Laura; Aviles, Francesc; Santoro, Jorge; Sommerhoff, Christian; Arolas, Joan
Citation: Bronsoms, Silvia; Pantoja-Uceda, David; Gabrijelcic-Geiger, Dusica; Sanglas, Laura; Aviles, Francesc; Santoro, Jorge; Sommerhoff, Christian; Arolas, Joan. "Oxidative folding and structural analyses of a Kunitz-related inhibitor and its disulfide intermediates: functional implications." J. Mol. Biol. 414, 427-441 (2011).
Assembly members:
entity, polymer, 57 residues, 6337.311 Da.
Natural source: Common Name: E. coli Taxonomy ID: 562 Superkingdom: Bacteria Kingdom: not available Genus/species: Escherichia coli
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
entity: GDKEECTVPIGWSEPVKGLC
KARFTRYYCMGNCCKVYEGC
YTGGYSRMGECARNCPG
- assigned_chemical_shifts
| Data type | Count |
| 1H chemical shifts | 356 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | TdPI | 1 |
Entities:
Entity 1, TdPI 57 residues - 6337.311 Da.
| 1 | GLY | ASP | LYS | GLU | GLU | CYS | THR | VAL | PRO | ILE | ||||
| 2 | GLY | TRP | SER | GLU | PRO | VAL | LYS | GLY | LEU | CYS | ||||
| 3 | LYS | ALA | ARG | PHE | THR | ARG | TYR | TYR | CYS | MET | ||||
| 4 | GLY | ASN | CYS | CYS | LYS | VAL | TYR | GLU | GLY | CYS | ||||
| 5 | TYR | THR | GLY | GLY | TYR | SER | ARG | MET | GLY | GLU | ||||
| 6 | CYS | ALA | ARG | ASN | CYS | PRO | GLY |
Samples:
sample_1: TdPI-short 1.0 mM; TFA 0.1%; H2O 90%; D2O 10%
sample_conditions_1: pH: 2.0; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-1H COSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_1 |
Software:
CYANA v2.1, Guntert, Mumenthaler and Wuthrich - structure solution
AMBER v9.0, Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm - refinement
NMRView v5.0.20, Johnson, One Moon Scientific - chemical shift assignment, data analysis, peak picking
TOPSPIN v1.3, Bruker Biospin - collection, processing
NMR spectrometers:
- Bruker Avance 800 MHz