BMRB Entry 34319

Name: NMR structure of Urotensin Peptide Asp-c[Cys-Phe-(N-Me)Trp-Lys-Tyr-Cys]-Val in SDS solution
Published: 2019-01-11

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PDB ID: 6hvb
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR34319
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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title: NMR structure of Urotensin Peptide Asp-c[Cys-Phe-(N-Me)Trp-Lys-Tyr-Cys]-Val in SDS solution PubMed: 30615452

Deposition date: 2018-10-10 Original release date: 2019-01-11

Authors: Brancaccio, D.; Carotenuto, A.; Merlino, F.; Billard, E.; Yousif, A.; Di Maro, S.; Abate, L.; Bellavita, R.; D'Emmanuele di Villa Bianca, R.; Santicioli, P.; Marinelli, L.; Novellino, E.; Hebert, T.; Lubell, W.; Chatenet, D.; Grieco, P.

Citation: Merlino, F.; Billard, E.; Yousif, A.; Di Maro, S.; Brancaccio, D.; Abate, L.; Carotenuto, A.; Bellavita, R.; d'Emmanuele di Villa Bianca, R.; Santicioli, P.; Marinelli, L.; Novellino, E.; Hebert, T.; Lubell, W.; Chatenet, D.; Grieco, P.. "Functional Selectivity Revealed by N-Methylation Scanning of Human Urotensin II and Related Peptides" J. Med. Chem. 62, 1455-1467 (2019).

Assembly members:
entity_1, polymer, 8 residues, 1078.284 Da.

Natural source: Common Name: Human Taxonomy ID: 9606 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Homo sapiens

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):
entity_1: DCFXKYCV

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1
spectral_peak_list
- spectral_peak_list_1

Data type	Count
1H chemical shifts	60

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 8 residues - 1078.284 Da.

1

ASP

CYS

PHE

E9M

LYS

TYR

CYS

VAL

Samples:

sample_1: peptide 2.0 mM; SDS, [U-99% 2H], 200 mM

sample_conditions_1: ionic strength: 0.0 mM; pH: 5.5; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-1H NOESY	sample_1	anisotropic	sample_conditions_1
2D 1H-1H TOCSY	sample_1	anisotropic	sample_conditions_1
2D DQF-COSY	sample_1	anisotropic	sample_conditions_1

Software:

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

XEASY, Bartels et al. - chemical shift assignment

NMR spectrometers:

Varian INOVA 700 MHz