BMRB Entry 34251

Name: The solution NMR structure of brevinin-1BYa in sodium dodecyl sulphate micelles
Published: 2019-07-03

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PDB ID: 6g4k
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR34251
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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:

The solution NMR structure of brevinin-1BYa in sodium dodecyl sulphate micelles

Deposition date:

2018-03-27

Original release date:

2019-07-03

Authors:

Timmons, P.; O'Flynn, D.; Conlon, J.; Hewage, C.

Citation:

Citation: Timmons, P.; O'Flynn, D.; Conlon, J.; Hewage, C.. "Structural and positional studies of the antimicrobial peptide brevinin-1BYa in membrane-mimetic environments" J. Pept. Sci. 25, e3208-e3208 (2019).
PubMed: 31721374

Assembly members:

Assembly members:
entity_1, polymer, 24 residues, 2613.315 Da.

Natural source:

Natural source: Common Name: Foothill yellow-legged frog Taxonomy ID: 160499 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Rana boylii

Experimental source:

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: FLPILASLAAKFGPKLFCLV TKKC

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
1H chemical shifts	167

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 24 residues - 2613.315 Da.

1

PHE

LEU

PRO

ILE

LEU

ALA

SER

LEU

ALA

2

LYS

PHE

GLY

PRO

LYS

LEU

PHE

CYS

LEU

VAL

3

THR

LYS

CYS

Samples:

sample_1: Brevinin-1BYa 1.5 mM

sample_conditions_1: ionic strength: 0 M; pH: 7; pressure: 100000 Pa; 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

Software:

CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation

NAMD, NIH CENTER FOR MACROMOLECULAR MODELING & BIOINFORMATICS - refinement

NMRFAM-Sparky, NMRFAM - chemical shift assignment, peak picking

NMR spectrometers:

Bruker DRX 500 MHz