BMRB Entry 34319
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PDB ID:
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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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
- assigned_chemical_shifts
- spectral_peak_list
| Data type | Count |
| 1H chemical shifts | 60 |
Additional metadata:
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