BMRB Entry 30259

Name: Solution structure of arenicin-3.
Published: 2018-07-31

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PDB ID: 5v0y
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full
BMRB Entry DOI: doi:10.13018/BMR30259
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:

Solution structure of arenicin-3.

Deposition date:

2017-02-28

Original release date:

2018-07-31

Authors:

Edwards, I.; Mobli, M.

Citation:

Citation: Elliott, Alysha; Huang, Johnny; Neve, Soren; Zuegg, Johannes; Edwards, Ingrid; Cain, Amy; Boinett, Christine; Barquist, Lars; Lundberg, Carina Vingsbo; Steen, Jason; Butler, Mark; Mobli, Mehdi; Porter, Kaela; Blaskovich, Mark; Lociuro, Sergio; Strandh, Magnus; Cooper, Matthew. "An amphipathic peptide with antibiotic activity against multidrug-resistant Gram-negative bacteria" Nat. Commun. 11, 3184-3184 (2020).
PubMed: 32576824

Assembly members:

Assembly members:
entity_1, polymer, 21 residues, 2621.099 Da.

Natural source:

Natural source: Common Name: lugworm Taxonomy ID: 6344 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Arenicola marina

Experimental source:

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: GFCWYVCVYRNGVRVCYRRC N

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1
spectral_peak_list
- spectral_peak_list_1

Data type	Count
13C chemical shifts	50
15N chemical shifts	24
1H chemical shifts	148

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 21 residues - 2621.099 Da.

1

GLY

PHE

CYS

TRP

TYR

VAL

CYS

VAL

TYR

ARG

2

ASN

GLY

VAL

ARG

VAL

CYS

TYR

ARG

CYS

3

ASN

Samples:

sample_1: arenicin-3 3.5 mM

sample_conditions_1: pH: 3.3; pressure: 1 atm; temperature: 298 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 HSQC	sample_1	isotropic	sample_conditions_1

Software:

CYANA v3.0, Guntert P., Guntert, Mumenthaler and Wuthrich - refinement, structure calculation

CcpNMR v2.4.1, CCPN - chemical shift assignment, peak picking

NMR spectrometers:

Bruker AvanceIII 700 MHz

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