BMRB Entry 34405
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PDB ID:
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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Title: NMR structure of pleurocidin VA in SDS micelles PubMed: 33247193
Deposition date: 2019-05-21 Original release date: 2020-12-04
Authors: Manzo, G.; Mason, A.
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).
Assembly members:
entity_1, polymer, 25 residues, 2662.077 Da.
Natural source: Common Name: Winter flounder Taxonomy ID: 8265 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Pseudopleuronectes americanus
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
entity_1: GWGSFFKKAAHAGKHAGKAA
LTHYL
- assigned_chemical_shifts
- spectral_peak_list
| Data type | Count |
| 1H chemical shifts | 116 |
Additional metadata:
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 | PHE | LYS | LYS | ALA | ALA | ||||
| 2 | HIS | ALA | GLY | LYS | HIS | ALA | GLY | LYS | ALA | 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