BMRB Entry 30274

Name: Design of a novel cyclic peptide that alleviates symptoms in a murine model of inflammatory bowel disease
Published: 2017-05-04

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PDB ID: 5vav
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full
BMRB Entry DOI: doi:10.13018/BMR30274
MolProbity Validation Chart

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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:

Design of a novel cyclic peptide that alleviates symptoms in a murine model of inflammatory bowel disease

Deposition date:

2017-03-28

Original release date:

2017-05-04

Authors:

Daly, N.; Cobos Caceres, C.

Citation:

Citation: Claudia Cobos, C.; Bansal, P.; Navarro, S.; Wilson, D.; Don, L.; Giacomin, P.; Loukas, A.; Daly, N.. "An engineered cyclic peptide alleviates symptoms of inflammation in a murine model of inflammatory bowel disease." J. Biol. Chem. 292, 10288-10294 (2017).
PubMed: 28473469

Assembly members:

Assembly members:
entity_1, polymer, 14 residues, 1591.830 Da.

Natural source:

Natural source: Common Name: common sunflower Taxonomy ID: 4232 Superkingdom: Eukaryota Kingdom: Viridiplantae Genus/species: Helianthus annuus

Experimental source:

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: GRCTQAWPPICFPD

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1
spectral_peak_list
- spectral_peak_list_1

Data type	Count
13C chemical shifts	29
15N chemical shifts	14
1H chemical shifts	91

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 14 residues - 1591.830 Da.

1

GLY

ARG

CYS

THR

GLN

ALA

TRP

PRO

ILE

2

CYS

PHE

PRO

ASP

Samples:

sample_1: D2O 10%; H2O 90%; cyc-MC12 0.2 mM

sample_conditions_1: ionic strength: 1 mM; pH: 5; pressure: 1 atm; temperature: 290 K

Experiments:

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

Software:

CYANA, Guntert, Mumenthaler and Wuthrich - refinement, structure calculation

CcpNMR, CCPN - chemical shift assignment, data analysis

TALOS, Cornilescu, Delaglio and Bax - data analysis

TOPSPIN, Bruker Biospin - collection

NMR spectrometers:

Bruker AvanceIII 600 MHz

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