BMRB Entry 31090

Name: Backbone Dialkylation in Peptide Hairpins: (S)-Ethylpropylglycine variant
Published: 2023-09-23

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PDB ID: 8t0h
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR31090
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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:

Backbone Dialkylation in Peptide Hairpins: (S)-Ethylpropylglycine variant

Deposition date:

2023-06-01

Original release date:

2023-09-23

Authors:

Heath, S.; Horne, W.; Lengyel, G.

Citation:

Citation: Heath, S.; Horne, W.; Lengyel, G.. "Effects of chirality and side chain length in C alpha, alpha-dialkylated residues on beta-hairpin peptide folded structure and stability." Org. Biomol. Chem. 21, 6320-6324 (2023).
PubMed: 37503895

Assembly members:

Assembly members:
entity_1, polymer, 17 residues, 1883.066 Da.

Natural source:

Natural source: Common Name: Streptococcus sp. group G Taxonomy ID: 1320 Superkingdom: Bacteria Kingdom: not available Genus/species: Streptococcus Streptococcus sp. group G

Experimental source:

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: GEWAYNPATGKFXWTEX

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
1H chemical shifts	107

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 17 residues - 1883.066 Da.

1

GLY

GLU

TRP

ALA

TYR

ASN

PRO

ALA

THR

GLY

2

LYS

PHE

X60

TRP

THR

GLU

NH2

Samples:

sample_1: GB1 C-terminal Hairpin Mutant: (S)-Ethylpropylglycine variant 0.9 mM; sodium phosphate 50 mM; DSS 0.2 mM

sample_conditions_1: ionic strength: 250 mM; pH: 7.0 pH*; pressure: 1 atm; temperature: 298 K

Experiments:

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

Software:

TopSpin, Bruker Biospin - processing

NMRFAM-SPARKY, Lee W, Tonelli M, Markley JL - chemical shift assignment, peak picking

ARIA, Linge, O'Donoghue and Nilges - refinement, structure calculation

NMR spectrometers:

Bruker AVANCE 700 MHz