BMRB Entry 30524

Click here to enlarge.

PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR30524
MolProbity Validation Chart

NMR-STAR file interactive viewer.
NMR-STAR v3 text file.
XML gzip file.
RDF gzip file.
All files associated with the entry

Title:
NMR structure of Database designed and improved anti-Staphylococcal peptide DFT503 bound to micelles
Deposition date:
2018-09-25
Original release date:
2019-06-13
Authors:
Wang, G.
Citation:

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).
PubMed: 31209048

Assembly members:

Assembly members:
entity_1, polymer, 14 residues, 1337.716 Da.

Natural source:

Natural source:   Common Name: not available   Taxonomy ID: 32630   Superkingdom: not available   Kingdom: not available   Genus/species: synthetic construct

Experimental source:

Experimental source:   Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: GLSLLLSLGLKLLX

Data sets:
Data typeCount
13C chemical shifts14
15N chemical shifts13
1H chemical shifts87

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
  • Hide all

Assembly:

Entity Assembly IDEntity NameEntity ID
1entity_11

Entities:

Entity 1, entity_1 14 residues - 1337.716 Da.

1   GLYLEUSERLEULEULEUSERLEUGLYLEU
2   LYSLEULEUNH2

Samples:

sample_1: DFT503 2 mM; SDS 122 mM

sample_conditions_1: pH: 5.5; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-1H NOESYsample_1isotropicsample_conditions_1
2D 1H-1H TOCSYsample_1isotropicsample_conditions_1
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
2D 1H-13C HSQCsample_1isotropicsample_conditions_1
2D DQF-COSYsample_1isotropicsample_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 peaks
SPARKY: Backbone or all simulated peaks