BMRB Entry 30219

Name: Ocellatin-F1, solution structure in SDS micelle by NMR spectroscopy
Published: 2017-03-24

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PDB ID: 5ua8
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR30219
MolProbity Validation Chart

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

Ocellatin-F1, solution structure in SDS micelle by NMR spectroscopy

Deposition date:

2016-12-19

Original release date:

2017-03-24

Authors:

Gusmao, K.; dos Santos, D.; Santos, V.; Pilo-Veloso, D.; de Lima, M.; Resende, J.

Citation:

Citation: Gusmao, Karla; Dos Santos, Daniel; Santos, Virgilio; Cortes, Maria Esperanza; Reis, Pablo; Santos, Vera; Pilo-Veloso, Dorila; Verly, Rodrigo; de Lima, Maria Elena; Resende, Jarbas. "Ocellatin peptides from the skin secretion of the South American frog Leptodactylus labyrinthicus (Leptodactylidae): characterization, antimicrobial activities and membrane interactions" J. Venom. Anim. Toxins Incl. Trop. Dis. 23, 4-4 (2017).
PubMed: 28115922

Assembly members:

Assembly members:
entity_1, polymer, 26 residues, 2552.089 Da.

Natural source:

Natural source: Common Name: frogs and toads Taxonomy ID: 326590 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Leptodactylus labyrinthicus

Experimental source:

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: GVVDILKGAAKDIAGHLASK VMNKLX

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	77
15N chemical shifts	24
1H chemical shifts	163

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 26 residues - 2552.089 Da.

1

GLY

VAL

ASP

ILE

LEU

LYS

GLY

ALA

2

LYS

ASP

ILE

ALA

GLY

HIS

LEU

ALA

SER

LYS

3

VAL

MET

ASN

LYS

LEU

NH2

Samples:

sample_1: D2O, [U-99.75 2H], 5%; DSS 1 mM; Ocellatin-F1 2 mM; SDS, d-25, 400 mM

sample_conditions_1: pH: 4; pressure: 1 atm; temperature: 323.15 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
2D 1H-13C HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-15N HMQC	sample_1	isotropic	sample_conditions_1

Software:

Molmol, Koradi, Billeter and Wuthrich - data analysis

NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

NMRView, Johnson, One Moon Scientific - chemical shift assignment, data analysis

Procheck, Laskowski, MacArthur, Smith, Jones, Hutchinson, Morris, Moss and Thornton - data analysis

X-PLOR NIH, Schwieters, Kuszewski, Tjandra and Clore - geometry optimization, refinement, structure calculation

xwinnmr, Bruker Biospin - collection

NMR spectrometers:

Bruker AvanceIII 800 MHz

Download HSQC peak lists in one of the following formats:
CSV: Backbone or all simulated peaks
SPARKY: Backbone or all simulated peaks