BMRB Entry 30952

Name: Solution NMR structure of barrettide C
Published: 2022-01-07

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PDB ID: 7sag
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR30952
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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:

Solution NMR structure of barrettide C

Deposition date:

2021-09-22

Original release date:

2022-01-07

Authors:

Payne, C.; Rosengren, K.

Citation:

Citation: Steffen, K.; Laborde, Q.; Gunasekera, S.; Payne, C.; Rosengren, K.; Riesgo, A.; Goransson, U.; Cardenas, P.. "Barrettides: A Peptide Family Specifically Produced by the Deep-Sea Sponge Geodia barretti ." J. Nat. Prod. 84, 3138-3146 (2021).
PubMed: 34874154

Assembly members:

Assembly members:
entity_1, polymer, 31 residues, 3245.553 Da.

Natural source:

Natural source: Common Name: sponges 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: NVVPCFCVEDETSGAKTCIP DNCDASRGTNP

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	66
1H chemical shifts	171

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	unit_1	1

Entities:

Entity 1, unit_1 31 residues - 3245.553 Da.

1

ASN

VAL

PRO

CYS

PHE

CYS

VAL

GLU

ASP

2

GLU

THR

SER

GLY

ALA

LYS

THR

CYS

ILE

PRO

3

ASP

ASN

CYS

ASP

ALA

SER

ARG

GLY

THR

ASN

4

PRO

Samples:

sample_1: Barrettide C 2 ± 0.5 mg/mL

sample_conditions_1: ionic strength: 0 mM; pH: 5.0; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
1D	sample_1	isotropic	sample_conditions_1
2D 1H-1H TOCSY	sample_1	isotropic	sample_conditions_1
2D 1H-1H NOESY	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1

Software:

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

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

CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation

NMR spectrometers:

Bruker AVANCE NEO 600 MHz