BMRB Entry 30524
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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/BMR30524
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NMR-STAR v3 text file.
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Title: NMR structure of Database designed and improved anti-Staphylococcal peptide DFT503 bound to micelles PubMed: 31209048
Deposition date: 2018-09-25 Original release date: 2019-06-13
Authors: Wang, G.
Citation: Mishra, B.; Narayana, J.; Lushnikova, T.; Wang, X.; Wang, G.. "Low cationicity is important for systemic in vivo efficacy of database-derived peptides against drug-resistant Gram-positive pathogens" Proc. Natl. Acad. Sci. U.S.A. 116, 13517-13522 (2019).
Assembly members:
entity_1, polymer, 14 residues, 1337.716 Da.
Natural source: Common Name: not available Taxonomy ID: 32630 Superkingdom: not available Kingdom: not available Genus/species: synthetic construct
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
entity_1: GLSLLLSLGLKLLX
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 14 |
| 15N chemical shifts | 13 |
| 1H chemical shifts | 87 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | entity_1 | 1 |
Entities:
Entity 1, entity_1 14 residues - 1337.716 Da.
| 1 | GLY | LEU | SER | LEU | LEU | LEU | SER | LEU | GLY | LEU | ||||
| 2 | LYS | LEU | LEU | NH2 |
Samples:
sample_1: DFT503 2 mM; SDS 122 mM
sample_conditions_1: pH: 5.5; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D DQF-COSY | sample_1 | isotropic | sample_conditions_1 |
Software:
CNS, Brunger A. T. et.al. - refinement
X-PLOR NIH, Schwieters, Kuszewski, Tjandra and Clore - refinement, structure calculation
NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - chemical shift assignment
PIPP, Garrett - peak picking
NMR spectrometers:
- Bruker Avance 600 MHz
Download HSQC peak lists in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts