BMRB Entry 31119

Name: Solution conformations of a 12-mer peptide bearing a natural N-hydrophobic triangle
Published: 2024-05-30

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PDB ID: 8un8
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR31119
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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:

Solution conformations of a 12-mer peptide bearing a natural N-hydrophobic triangle

Deposition date:

2023-10-18

Original release date:

2024-05-30

Authors:

Mi, T.; Burgess, K.

Citation:

Citation: Mi, Tianxiong; Nguyen, Duyen; Gao, Zhe; Burgess, Kevin. "Bioinformatics leading to conveniently accessible, helix enforcing, bicyclic ASX motif mimics (BAMMs)" Nat. Commun. 15, 4217-4217 (2024).
PubMed: 38760359

Assembly members:

Assembly members:
entity_1, polymer, 14 residues, 1238.478 Da.

Natural source:

Natural source: Common Name: not available Taxonomy ID: 32630 Superkingdom: not available Kingdom: not available Genus/species: synthetic construct

Experimental source:

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: XLDAALLAAAKAWX

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
1H chemical shifts	93

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	unit_1	1

Entities:

Entity 1, unit_1 14 residues - 1238.478 Da.

1

ACE

LEU

ASP

ALA

LEU

ALA

2

LYS

ALA

TRP

NH2

Samples:

sample_1: LDLL 12-mer 4 mM

sample_conditions_1: pH: 5; pressure: 1 bar; temperature: 306 K

Experiments:

Name	Sample	Sample state	Sample conditions
1D	sample_1	isotropic	sample_conditions_1
2D COSY	sample_1	isotropic	sample_conditions_1
2D TOCSY	sample_1	isotropic	sample_conditions_1
2D NOESY	sample_1	isotropic	sample_conditions_1

Software:

TopSpin, Bruker Biospin - chemical shift assignment, peak picking

MacroModel, Schrodinger - refinement, structure calculation

NMR spectrometers:

Bruker AVANCE 500 500 MHz