BMRB Entry 17792

Name: 3D solution structure of antimicrobial peptide aurelin
Published: 2012-08-30

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PDB ID: 2lg4
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR17792
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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:

3D solution structure of antimicrobial peptide aurelin

Deposition date:

2011-07-20

Original release date:

2012-08-30

Authors:

Shenkarev, Zakhar; Altukhov, Dmitry

Citation:

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).
PubMed: 23137541

Assembly members:

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

Natural source:

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

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pGEM-T

Entity Sequences (FASTA):

Entity Sequences (FASTA):
aurelin: AACSDRAHGHICESFKSFCK DSGRNGVKLRANCKKTCGLC

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	107
15N chemical shifts	39
1H chemical shifts	255

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	aurelin	1

Entities:

Entity 1, aurelin 40 residues - 4313.036 Da.

1	ALA	ALA	CYS	SER	ASP	ARG	ALA	HIS	GLY	HIS
2	ILE	CYS	GLU	SER	PHE	LYS	SER	PHE	CYS	LYS
3	ASP	SER	GLY	ARG	ASN	GLY	VAL	LYS	LEU	ARG
4	ALA	ASN	CYS	LYS	LYS	THR	CYS	GLY	LEU	CYS

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:

Name	Sample	Sample state	Sample conditions
2D 1H-1H NOESY	sample_1	isotropic	sample_conditions_1
2D 1H-1H TOCSY	sample_1	isotropic	sample_conditions_1
2D DQF-COSY	sample_3	isotropic	sample_conditions_1
3D 1H-15N TOCSY	sample_2	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_2	isotropic	sample_conditions_1
3D HNHA	sample_2	isotropic	sample_conditions_1
3D HNHB	sample_2	isotropic	sample_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

PDB	2LG4
GB	ABI18349
SP	Q0MWV8
AlphaFold	Q0MWV8

1	ALA	ALA	CYS	SER	ASP	ARG	ALA	HIS	GLY	HIS
2	ILE	CYS	GLU	SER	PHE	LYS	SER	PHE	CYS	LYS
3	ASP	SER	GLY	ARG	ASN	GLY	VAL	LYS	LEU	ARG
4	ALA	ASN	CYS	LYS	LYS	THR	CYS	GLY	LEU	CYS

1	ALA	ALA	CYS	SER	ASP	ARG	ALA	HIS	GLY	HIS
2	ILE	CYS	GLU	SER	PHE	LYS	SER	PHE	CYS	LYS
3	ASP	SER	GLY	ARG	ASN	GLY	VAL	LYS	LEU	ARG
4	ALA	ASN	CYS	LYS	LYS	THR	CYS	GLY	LEU	CYS