BMRB Entry 34405

Name: NMR structure of pleurocidin VA in SDS micelles
Published: 2020-12-04

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PDB ID: 6rsg
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR34405
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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:

NMR structure of pleurocidin VA in SDS micelles

Deposition date:

2019-05-21

Original release date:

2020-12-04

Authors:

Manzo, G.; Mason, A.

Citation:

Citation: Manzo, Giorgia; Hind, Charlotte; Ferguson, Philip; Amison, Richard; Hodgson-Casson, Alice; Ciazynska, Katarzyna; Weller, Bethany; Clarke, Maria; Lam, Carolyn; Man, Rico; Shaughnessy, Blaze; Clifford, Melanie; Bui, Tam; Drake, Alex; Atkinson, R Andrew; Lam, Jenny; Pitchford, Simon; Page, Clive; Phoenix, David; Lorenz, Christian; Sutton, J Mark; Mason, A James. "A pleurocidin analogue with greater conformational flexibility, enhanced antimicrobial potency and in vivo therapeutic efficacy" Commun. Biol. 3, 697-697 (2020).
PubMed: 33247193

Assembly members:

Assembly members:
entity_1, polymer, 25 residues, 2662.077 Da.

Natural source:

Natural source: Common Name: Winter flounder Taxonomy ID: 8265 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Pseudopleuronectes americanus

Experimental source:

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: GWGSFFKKAAHAGKHAGKAA LTHYL

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1
spectral_peak_list
- spectral_peak_list_1

Data type	Count
1H chemical shifts	116

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 25 residues - 2662.077 Da.

1

GLY

TRP

GLY

SER

PHE

LYS

ALA

2

HIS

ALA

GLY

LYS

HIS

ALA

GLY

LYS

ALA

3

LEU

THR

HIS

TYR

LEU

Samples:

sample_1: Pleurocidin VA 0.5 mM; deuterated sodium dodecyl sulphate (SDS-d25), [U-98% 2D], 50 mM; Tris(hydroxymethyl-d3)-amino-d2-methane, [U-98% 2D], 5 mM; 3-(trimethylsilyl)propionic-2,2,3,3-d4 acid, sodium salt, [U-99.9% 2D], 0.05 % w/w

sample_conditions_1: pH: 7.00; pressure: 1 atm; temperature: 310 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:

TopSpin, Bruker Biospin - processing

CARA, Keller and Wuthrich - chemical shift assignment

NMRDraw, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - peak picking

DYNAMO, Delaglio and Kuszewski - structure calculation

NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - refinement

NMR spectrometers:

Bruker Avance 800 MHz