BMRB Entry 26743

Name: EeCentrocin 1 Heavy Chain
Published: 2016-09-09

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR26743

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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title: EeCentrocin 1 Heavy Chain PubMed: 27007817

Deposition date: 2016-02-05 Original release date: 2016-09-09

Authors: Solstad, Runar; Li, Chun; Isaksson, Johan; Johansen, Jostein; Svenson, Johan; Stensvag, Klara; Haug, Tor

Citation: Solstad, Runar; Li, Chun; Isaksson, Johan; Johansen, Jostein; Svenson, Johan; Stensvag, Klara; Haug, Tor. "Novel Antimicrobial Peptides EeCentrocins 1, 2 and EeStrongylocin 2 from the Edible Sea Urchin Echinus esculentus Have 6-Br-Trp Post-Translational Modifications" Plos One 11, e0151820-e0151820 (2016).

Assembly members:
EeCentrocin_1, polymer, 30 residues, 4835.241 Da.
6-BROMO-TRYPTOPHAN, non-polymer, 283.121 Da.

Natural source: Common Name: sea urchins Taxonomy ID: 7648 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Echinus esculentus

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):
EeCentrocin_1: GWWRRTVDKVRNAGRKVAGF ASKACGALGH

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	114
15N chemical shifts	31
1H chemical shifts	190

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	EeCentrocin 1	1
2	6-Br_Tryptophan 1	2
3	EeCentrocin 2	1
4	6-Br_Tryptophan 2	2

Entities:

Entity 1, EeCentrocin 1 30 residues - 4835.241 Da.

W2 and W3 are brominated in the 6 position, and these two residues are racemic (BTR)

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

Entity 2, 6-Br_Tryptophan 1 - 283.121 Da.

1

BTR

Samples:

sample_1: EeCentrocin 1 6 mM; H2O 95%; D2O 5%

sample_conditions_1: ionic strength: 0 M; pH: 7; 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-13C HMBC	sample_1	isotropic	sample_conditions_1
2D 1H-1H TOCSY	sample_1	isotropic	sample_conditions_1
2D DQF-COSY	sample_1	isotropic	sample_conditions_1
2D 1H-1H NOESY	sample_1	isotropic	sample_conditions_1

Software:

VNMRJ v3.2A, Varian - collection

CARA v1.8.4.2, Keller and Wuthrich - chemical shift assignment

NMR spectrometers:

Varian INOVA 600 MHz

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

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

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

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