BMRB Entry 30409

Name: Isolation, Characterization, and Synthesis of the Barrettides: Disulfide-Containing Peptides from the Marine Sponge Geodia barretti
Published: 2018-03-16

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PDB ID: 6cfb
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR30409
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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:

Isolation, Characterization, and Synthesis of the Barrettides: Disulfide-Containing Peptides from the Marine Sponge Geodia barretti

Deposition date:

2018-02-14

Original release date:

2018-03-16

Authors:

Rosengren, K.; Carstens, B.; Clark, R.; Goransson, U.

Citation:

Citation: Carstens, B.; Rosengren, K.; Gunasekera, S.; Schempp, S.; Bohlin, L.; Dahlstrom, M.; Clark, R.; Goransson, U.. "Isolation, Characterization, and Synthesis of the Barrettides: Disulfide-Containing Peptides from the Marine Sponge Geodia barretti." J. Nat. Prod. 78, 1886-1893 (2015).
PubMed: 26222779

Assembly members:

Assembly members:
entity_1, polymer, 31 residues, 3220.458 Da.

Natural source:

Natural source: Common Name: Geodia barretti Taxonomy ID: 519541 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Geodia barretti

Experimental source:

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: DVSPCFCVEDETSGAKTCVP DNCDASRGTNP

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1
spectral_peak_list
- spectral_peak_list_1

Data type	Count
13C chemical shifts	64
15N chemical shifts	26
1H chemical shifts	126

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 31 residues - 3220.458 Da.

1

ASP

VAL

SER

PRO

CYS

PHE

CYS

VAL

GLU

ASP

2

GLU

THR

SER

GLY

ALA

LYS

THR

CYS

VAL

PRO

3

ASP

ASN

CYS

ASP

ALA

SER

ARG

GLY

THR

ASN

4

PRO

Samples:

sample_1: barrettide A 1.2 mM

sample_2: barrettide A 0.62 mM

sample_conditions_1: ionic strength: 0 M; pH: 5.15; pressure: 1 atm; temperature: 298 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 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_2	isotropic	sample_conditions_1
2D 1H-1H NOESY	sample_2	isotropic	sample_conditions_1
2D 1H-1H TOCSY	sample_2	isotropic	sample_conditions_1
2D 1H-1H ECOSY	sample_2	isotropic	sample_conditions_1

Software:

CcpNMR, CCPN - data analysis

CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation

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

TALOS, Cornilescu, Delaglio and Bax - data analysis

NMR spectrometers:

Bruker Avance 600 MHz