BMRB Entry 36107

Name: Solution structure of arenicin-3 derivative N2
Published: 2017-08-29

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PDB ID: 5y0j
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR36107
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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 derivative N2

Deposition date:

2017-07-17

Original release date:

2017-08-29

Authors:

Liu, X.; Wang, J.

Citation:

Citation: Yang, N.; Liu, X.; Teng, D.; Li, Z.; Wang, X.; Mao, R.; Wang, X.; Hao, Y.; Wang, J.. "Antibacterial and detoxifying activity of NZ17074 analogues with multi-layers of selective antimicrobial actions against Escherichia coli and Salmonella enteritidis" Sci. Rep. 7, 3392-3392 (2017).
PubMed: 28611436

Assembly members:

Assembly members:
N2, polymer, 21 residues, 2575.053 Da.

Natural source:

Natural source: Common Name: Arenicola marina Taxonomy ID: 6344 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Arenicola not available

Experimental source:

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
N2: AFCWNVCVYRNAVRVCHRRC N

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	60
15N chemical shifts	24
1H chemical shifts	146

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 - 2575.053 Da.

1

ALA

PHE

CYS

TRP

ASN

VAL

CYS

VAL

TYR

ARG

2

ASN

ALA

VAL

ARG

VAL

CYS

HIS

ARG

CYS

3

ASN

Samples:

sample_1: N2 2.0 mM; H2O 90%; D2O, [U-2H], 10%

sample_conditions_1: ionic strength: 0 mM; pH: 4; 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-15N HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_1	isotropic	sample_conditions_1

Software:

ARIA, Linge, O'Donoghue and Nilges - structure calculation

Analysis, CCPN - chemical shift assignment

CNS, Brunger, Adams, Clore, Gros, Nilges and Read - refinement

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

NMR spectrometers:

Agilent dd2 600 MHz

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