BMRB Entry 25820

Name: NMR structure of Peptide PG-992 in DPC micelles
Published: 2015-12-14

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PDB ID: 2n7t
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR25820
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title: NMR structure of Peptide PG-992 in DPC micelles PubMed: 26599352

Deposition date: 2015-12-14 Original release date: 2015-12-14

Authors: Carotenuto, Alfonso; Merlino, Francesco; Chai, Minying; Brancaccio, Diego; Yousif, Ali Munaim; Novellino, Ettore; Hruby, Victor J; Grieco, Paolo

Citation: Carotenuto, Alfonso; Merlino, Francesco; Chai, Minying; Brancaccio, Diego; Yousif, Ali Munaim; Novellino, Ettore; Hruby, Victor J; Grieco, Paolo. "Discovery of Novel Potent and Selective Agonists at the Melanocortin3 Receptor" J. Med. Chem. 58, 9773-9778 (2015).

Assembly members:
PG-992, polymer, 10 residues, 1322.594 Da.

Natural source: Common Name: enterobacteria Taxonomy ID: 562 Superkingdom: Bacteria Kingdom: not available Genus/species: Escherichia coli

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):
PG-992: XXDWPXRWKX

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
1H chemical shifts	80

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	PG-992	1

Entities:

Entity 1, PG-992 10 residues - 1322.594 Da.

1

ACE

NLE

ASP

TRP

PRO

4J2

ARG

TRP

LYS

NH2

Samples:

sample_1: PG-992 2 mM; DPC, [U-2H], 200 mM; H2O 90%; D2O 10%

sample_conditions_1: ionic strength: 10 mM; pH: 5.5; pressure: 1 atm; temperature: 298.0 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-1H NOESY	sample_1	isotropic	sample_conditions_1
2D 1H-1H TOCSY	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 solution

NMR spectrometers:

Varian INOVA 700 MHz