BMRB Entry 30260

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

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PDB ID: 5v11
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR30260
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 synthetic analog.

Deposition date: 2017-03-01 Original release date: 2018-07-31

Authors: Edwards, I.; Mobli, M.

Citation: Edwards, I.; Mobli, M.. "Solution structure of arenicin-3 synthetic analog." . ., .-..

Assembly members:
entity_1, polymer, 21 residues, 2559.013 Da.

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

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):
entity_1: GFCWYVCARRNGARVCYRRC N

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1
spectral_peak_list
- spectral_peak_list_1

Data type	Count
13C chemical shifts	61
15N chemical shifts	23
1H chemical shifts	137

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 - 2559.013 Da.

1

GLY

PHE

CYS

TRP

TYR

VAL

CYS

ALA

ARG

2

ASN

GLY

ALA

ARG

VAL

CYS

TYR

ARG

CYS

3

ASN

Samples:

sample_1: AA139 2.5 mM

sample_conditions_1: pH: 3.3; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-1H TOCSY	sample_1	isotropic	sample_conditions_1
2D 1H-1H NOESY	sample_1	isotropic	sample_conditions_1

Software:

CYANA v3.0, Guntert P. - refinement

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

NMR spectrometers:

Bruker AvanceIII 700 MHz

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