BMRB Entry 18659
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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/BMR18659
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Title: NMR solution structure of peptide epsilon(103-120) from Mycobacterium tuberculosis F-ATPsynthase PubMed: 23089752
Deposition date: 2012-08-14 Original release date: 2013-08-12
Authors: Basak, Sandip; Rishikesan, Sankaranarayanan; Gruber, Gerhard
Citation: Biukovic, Goran; Basak, Sandip; Manimekalai, Malathy Sony Subramanian; Rishikesan, Sankaranarayanan; Roessle, Manfred; Dick, Thomas; Rao, Srinivasa; Hunke, Cornelia; Gruber, Gerhard. "Variations of subunit {epsilon} of the Mycobacterium tuberculosis F1FO ATP synthase and a novel model for mechanism of action of the TB drug TMC207." Antimicrob. Agents Chemother. ., 168-176 (2012).
Assembly members:
epsilon_103-120, polymer, 18 residues, 1924.300 Da.
Natural source: Common Name: Mycobacterium tuberculosis Taxonomy ID: 1773 Superkingdom: Bacteria Kingdom: not available Genus/species: Mycobacterium tuberculosis
Experimental source: Production method: chemical synthesis Host organism: Mycobacterium tuberculosis
Entity Sequences (FASTA):
epsilon_103-120: DPRIAARGRARLRAVGAI
- assigned_chemical_shifts
| Data type | Count |
| 1H chemical shifts | 114 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | peptide epsilon(103-120) | 1 |
Entities:
Entity 1, peptide epsilon(103-120) 18 residues - 1924.300 Da.
| 1 | ASP | PRO | ARG | ILE | ALA | ALA | ARG | GLY | ARG | ALA | ||||
| 2 | ARG | LEU | ARG | ALA | VAL | GLY | ALA | ILE |
Samples:
sample_1: epsilon103-120 2 mM; TFE, [U-99% 2H], 50%; sodium phosphate 25 mM; sodium chloride 300 mM
sample_conditions_1: pH: 6.5; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
Software:
TOPSPIN v2.1, Bruker Biospin - collection, processing
SPARKY, Goddard - chemical shift assignment, chemical shift calculation, data analysis, peak picking
TALOS, Cornilescu, Delaglio and Bax - geometry optimization
CYANA, Guntert, Mumenthaler and Wuthrich - refinement, structure solution
NMR spectrometers:
- Bruker Avance 600 MHz