BMRB Entry 34388

Name: The solution NMR structure of cis-dicarba-brevinin-1BYa in sodium dodecyl sulphate micelles
Published: 2019-10-18

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PDB ID: 6r96
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR34388
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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 cis-dicarba-brevinin-1BYa in sodium dodecyl sulphate micelles

Deposition date:

2019-04-02

Original release date:

2019-10-18

Authors:

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

Citation:

Citation: Timmons, P.; O'Flynn, D.; Conlon, J.; Hewage, C.. "Insights into conformation and membrane interactions of the acyclic and dicarba-bridged brevinin-1BYa antimicrobial peptides." Eur. Biophys. J. 48, 701-710 (2019).
PubMed: 31515575

Assembly members:

Assembly members:
entity_1, polymer, 24 residues, 2577.240 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: FLPILASLAAKFGPKLFXLV TKKX

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
1H chemical shifts	166

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 - 2577.240 Da.

1

PHE

LEU

PRO

ILE

LEU

ALA

SER

LEU

ALA

2

LYS

PHE

GLY

PRO

LYS

LEU

PHE

ABA

LEU

VAL

3

THR

LYS

ABA

Samples:

sample_1: dicarba-brevinin-1BYa 1.5 mM; sodium dodecyl sulfphate 230 mM

sample_conditions_1: ionic strength: 0 Not defined; pH: 7.0; 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

Software:

NAMD, UNIVERSITY OF ILLINOIS AT URBANA-CHAMPAIGN - refinement

CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation

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

NMR spectrometers:

Bruker DRX 500 MHz