BMRB Entry 19192
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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/BMR19192
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Title: Solution Structure of a Beta-Hairpin Peptidomimetic antibiotic that target LptD in Pseudomonas sp. PubMed: 23932450
Deposition date: 2013-04-25 Original release date: 2013-10-17
Authors: Moehle, Kerstin; Schmidt, Jasmin; Robinson, John A.
Citation: Schmidt, Jasmin; Patora-Komisarska, Krystyna; Moehle, Kerstin; Obrecht, Daniel; Robinson, John. "Structural studies of -hairpin peptidomimetic antibiotics that target LptD in Pseudomonas sp." Bioorg. Med. Chem. ., .-. (2013).
Assembly members:
entity, polymer, 14 residues, 1830.313 Da.
Natural source: Common Name: not available Taxonomy ID: not available Superkingdom: not available Kingdom: not available Genus/species: not available not available
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
entity: TWLKKRRWKKAKXP
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 28 |
| 1H chemical shifts | 119 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | beta-Hairpin Peptidomimetic Antibiotics | 1 |
Entities:
Entity 1, beta-Hairpin Peptidomimetic Antibiotics 14 residues - 1830.313 Da.
| 1 | THR | TRP | LEU | LYS | LYS | ARG | ARG | TRP | LYS | LYS | ||||
| 2 | ALA | LYS | DPR | PRO |
Samples:
sample_1: entity 5 mM; H2O 90%; D2O 10%
sample_2: entity 5 mM; D2O 100%
sample_conditions_1: ionic strength: 0 M; pH: 5; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D DQF-COSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
| 2D DQF-COSY | sample_2 | isotropic | sample_conditions_1 |
| 2D 1H-1H TOCSY | sample_2 | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_2 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_2 | isotropic | sample_conditions_1 |
Software:
TOPSPIN v2.0, Bruker Biospin - processing
XEASY v1.53, Bartels et al. - chemical shift assignment, peak picking
DYANA v1.5, Guntert, Braun and Wuthrich - structure solution
NMR spectrometers:
- Bruker Avance 600 MHz