BMRB Entry 31221

Name: Backbone alpha-Methylation in the Villin Headpiece Miniprotein: HP35 with Aib at Position 15
Published: 2025-01-27

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR31221

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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 alpha-Methylation in the Villin Headpiece Miniprotein: HP35 with Aib at Position 15

Deposition date:

2024-12-09

Original release date:

2025-01-27

Authors:

Harmon, T.; Lin, Y.; Sutton, R.; Osborne, S.; Horne, W.

Citation:

Citation: Harmon, T.; Lin, Y.; Sutton, R.; Osborne, S.; Horne, W.. "Interplay between C alpha Methylation and C alpha Stereochemistry in the Folding Energetics of a Helix-Rich Miniprotein." Chembiochem ., e202401022-e202401022 (2025).
PubMed: 39791987

Assembly members:

Assembly members:
entity_1, polymer, 36 residues, 4042.703 Da.

Natural source:

Natural source: Common Name: chicken Taxonomy ID: 9031 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Gallus gallus

Experimental source:

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: LSDEDFKAVFGXTRXAFANL PLWKQQNLKKEKGLFX

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
1H chemical shifts	268

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 36 residues - 4042.703 Da.

1

LEU

SER

ASP

GLU

ASP

PHE

LYS

ALA

VAL

PHE

2

GLY

NLE

THR

ARG

AIB

ALA

PHE

ALA

ASN

LEU

3

PRO

LEU

TRP

LYS

GLN

ASN

LEU

LYS

4

GLU

LYS

GLY

LEU

PHE

NH2

Samples:

sample_1: Villin-1 headpiece: Met12Nle, Ser15Aib 0.47 mM; DSS 0.15 mM

sample_conditions_1: ionic strength: 10 mM; pH: 5 pH*; pressure: 1 atm; temperature: 288 K

Experiments:

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

Software:

TopSpin, Bruker Biospin - processing

Poky, Manthey, Tonelli, Clos II, Rahimi, Markley and Lee - data analysis, peak picking

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

NMR spectrometers:

Bruker AVANCE III 700 MHz