BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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BMRB Entry 17792

Title: 3D solution structure of antimicrobial peptide aurelin   PubMed: 23137541

Deposition date: 2011-07-20 Original release date: 2012-08-30

Authors: Shenkarev, Zakhar; Altukhov, Dmitry

Citation: Shenkarev, Zakhar; Panteleev, Pavel; Balandin, Sergey; Gizatullina, Albina; Altukhov, Dmitry; Finkina, Ekaterina; Kokryakov, Vladimir; Arseniev, Alexander; Ovchinnikova, Tatiana. "Recombinant expression and solution structure of antimicrobial peptide aurelin from jellyfish Aurelia aurita."  Biochem. Biophys. Res. Commun. 429, 63-69 (2012).

Assembly members:
aurelin, polymer, 40 residues, 4313.036 Da.

Natural source:   Common Name: jellyfish   Taxonomy ID: 6145   Superkingdom: Eukaryota   Kingdom: Metazoa   Genus/species: Aurelia aurita

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli

Entity Sequences (FASTA):
aurelin: AACSDRAHGHICESFKSFCK DSGRNGVKLRANCKKTCGLC

Data sets:
Data typeCount
13C chemical shifts107
15N chemical shifts39
1H chemical shifts255

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
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Assembly:

Entity Assembly IDEntity NameEntity ID
1aurelin1

Entities:

Entity 1, aurelin 40 residues - 4313.036 Da.

1   ALAALACYSSERASPARGALAHISGLYHIS
2   ILECYSGLUSERPHELYSSERPHECYSLYS
3   ASPSERGLYARGASNGLYVALLYSLEUARG
4   ALAASNCYSLYSLYSTHRCYSGLYLEUCYS

Samples:

sample_1: aurelin, [U-100% 15N], 1 mM; H20 95%; D20 5%

sample_2: aurelin, [U-100% 15N], 1 mM; H20 95%; D20 5%

sample_3: aurelin, [U-100% 15N], 1 mM; D20 100%

sample_conditions_1: ionic strength: 0 M; pH: 4.5; pressure: 1 atm; temperature: 303 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-1H NOESYsample_1isotropicsample_conditions_1
2D 1H-1H TOCSYsample_1isotropicsample_conditions_1
2D DQF-COSYsample_3isotropicsample_conditions_1
3D 1H-15N TOCSYsample_2isotropicsample_conditions_1
3D 1H-15N NOESYsample_2isotropicsample_conditions_1
3D HNHAsample_2isotropicsample_conditions_1
3D HNHBsample_2isotropicsample_conditions_1

Software:

CYANA, Guntert, Mumenthaler and Wuthrich - data analysis

XEASY, Keller and Wuthrich - chemical shift assignment, peak picking

NMR spectrometers:

  • Bruker Avance 600 MHz

Related Database Links:

PDB
GB ABI18349
SP Q0MWV8

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