BMRB Entry 34222
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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/BMR34222
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Title: NMR ensemble of Macrocyclic Peptidomimetic Containing Constrained a,a-dialkylated Amino Acids with Potent and Selective Activity at Human Melanocortin Receptors PubMed: 29660981
Deposition date: 2017-12-20 Original release date: 2018-04-20
Authors: Brancaccio, D.; Carotenuto, A.; Grieco, P.; Merlino, F.; Zhou, Y.; Cai, M.; Yousif, A.; Di Maro, S.; Novellino, E.; Hruby, V.
Citation: Merlino, Francesco; Zhou, Yang; Cai, Minying; Carotenuto, Alfonso; Yousif, Ali; Brancaccio, Diego; Di Maro, Salvatore; Zappavigna, Silvia; Limatola, Antonio; Novellino, Ettore; Grieco, Paolo; Hruby, Victor. "Development of Macrocyclic Peptidomimetics Containing Constrained alpha,alpha-Dialkylated Amino Acids with Potent and Selective Activity at Human Melanocortin Receptors" J. Med. Chem. 61, 4263-4269 (2018).
Assembly members:
entity_1, polymer, 7 residues, 870.977 Da.
Natural source: Common Name: not available Taxonomy ID: 469008 Superkingdom: not available Kingdom: not available Genus/species: not available not available
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
entity_1: XHXRWDX
- assigned_chemical_shifts
- spectral_peak_list
| Data type | Count |
| 1H chemical shifts | 45 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | entity_1 | 1 |
Entities:
Entity 1, entity_1 7 residues - 870.977 Da.
| 1 | AC5 | HIS | DPN | ARG | TRP | ASP | NH2 |
Samples:
sample_1: Peptide 2.0 mM; D2O, [U-99% 2H], 10 % v/v; TSP 0.1 mM; DPC, [U-100% 2H], 200 mM
sample_conditions_1: ionic strength: 0 mM; pH: 5.5; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 1D 1H | 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 DQF-COSY | sample_1 | isotropic | sample_conditions_1 |
Software:
XEASY, Bartels et al. - chemical shift assignment
CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation
NMRDraw, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing
NMR spectrometers:
- Varian INOVA 700 MHz