BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

BMRB Entry 34222

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

Data sets:
Data typeCount
1H chemical shifts45

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
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Assembly:

Entity Assembly IDEntity NameEntity ID
1entity_11

Entities:

Entity 1, entity_1 7 residues - 870.977 Da.

1   AC5HISDPNARGTRPASPNH2

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:

NameSampleSample stateSample conditions
1D 1Hsample_1isotropicsample_conditions_1
2D 1H-1H TOCSYsample_1isotropicsample_conditions_1
2D 1H-1H NOESYsample_1isotropicsample_conditions_1
2D DQF-COSYsample_1isotropicsample_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