BMRB Entry 34222

Name: NMR ensemble of Macrocyclic Peptidomimetic Containing Constrained a,a-dialkylated Amino Acids with Potent and Selective Activity at Human Melanocortin Receptors
Published: 2018-04-20

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PDB ID: 6fce
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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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:

NMR ensemble of Macrocyclic Peptidomimetic Containing Constrained a,a-dialkylated Amino Acids with Potent and Selective Activity at Human Melanocortin Receptors

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:

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).
PubMed: 29660981

Assembly members:

Assembly members:
entity_1, polymer, 7 residues, 870.977 Da.

Natural source:

Natural source: Common Name: not available Taxonomy ID: 469008 Superkingdom: not available Kingdom: not available Genus/species: not available not available

Experimental source:

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: XHXRWDX

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1
spectral_peak_list
- spectral_peak_list_1

Data type	Count
1H chemical shifts	45

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 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