BMRB Entry 36069

Name: Esculentin-1a(1-21)NH2
Published: 2018-02-06

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PDB ID: 5xdj
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR36069
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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:

Esculentin-1a(1-21)NH2

Deposition date:

2017-03-28

Original release date:

2018-02-06

Authors:

Ghosh, A.; Bhunia, A.

Citation:

Citation: Loffredo, M.; Ghosh, A.; Harmouche, N.; Casciaro, B.; Luca, V.; Bortolotti, A.; Cappiello, F.; Stella, L.; Bhunia, A.; Bechinger, B.; Mangoni, M.. "Membrane perturbing activities and structural properties of the frog-skin derived peptide Esculentin-1a(1-21)NH2 and its Diastereomer Esc(1-21)-1c: Correlation with their antipseudomonal and cytotoxic activity" Biochim. Biophys. Acta 1859, 2327-2339 (2017).
PubMed: 28912103

Assembly members:

Assembly members:
Esculentin-1A, polymer, 21 residues, 2190.736 Da.

Natural source:

Natural source: Common Name: Edible frog Taxonomy ID: 8401 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Pelophylax not available

Experimental source:

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
Esculentin-1A: GIFSKLAGKKIKNLLISGLK G

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
1H chemical shifts	120

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 - 2190.736 Da.

1

GLY

ILE

PHE

SER

LYS

LEU

ALA

GLY

LYS

2

ILE

LYS

ASN

LEU

ILE

SER

GLY

LEU

LYS

3

GLY

Samples:

sample_1: Esculentin-1a 1.0 mM; d38-DPC, [U-98% 2H], 125 mM; H2O 90%; D2O, [U-2H], 10%

sample_conditions_1: ionic strength: 0 M; pH: 4.5; pressure: 1 atm; temperature: 310 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

Software:

SPARKY, Goddard - chemical shift assignment

CYANA, Guntert, Mumenthaler and Wuthrich - refinement, structure calculation

NMR spectrometers:

Bruker AvanceIII 700 MHz