BMRB Entry 30524

Name: NMR structure of Database designed and improved anti-Staphylococcal peptide DFT503 bound to micelles
Published: 2019-06-13

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR30524

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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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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

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	14
15N chemical shifts	13
1H chemical shifts	87

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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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

SER

LEU

GLY

LEU

2

LYS

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 simulated HSQC data in one of the following formats:
CSV: Backbone or all simulated shifts
SPARKY: Backbone or all simulated shifts