BMRB Entry 34272

Name: NMR structure of temporin B KKG6A in SDS micelles
Published: 2018-06-18

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PDB ID: 6gij
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR34272
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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

NMR structure of temporin B KKG6A in SDS micelles

Deposition date:

2018-05-12

Original release date:

2018-06-18

Authors:

Manzo, G.; Mason, J.

Citation:

Citation: Manzo, Giorgia; Ferguson, Philip; Gustilo, V Benjamin; Hind, Charlotte; Clifford, Melanie; Bui, Tam; Drake, Alex; Atkinson, R Andrew; Sutton, J Mark; Batoni, Giovanna; Lorenz, Christian; Phoenix, David; Mason, A James. "Minor sequence modifications in temporin B cause drastic changes in antibacterial potency and selectivity by fundamentally altering membrane activity" Sci. Rep. 9, 1385-1385 (2019).
PubMed: 30718667

Assembly members:

Assembly members:
temporinB_KKG6A, polymer, 15 residues, 1666.163 Da.

Natural source:

Natural source: Common Name: not available Taxonomy ID: 32630 Superkingdom: not available Kingdom: not available Genus/species: not available not available

Experimental source:

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
temporinB_KKG6A: KKLLPIVANLLKSLL

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1
spectral_peak_list
- spectral_peak_list_1

Data type	Count
1H chemical shifts	97

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 15 residues - 1666.163 Da.

1

LYS

LEU

PRO

ILE

VAL

ALA

ASN

LEU

2

LEU

LYS

SER

LEU

Samples:

sample_1: deuterated sodium dodecyl sulphate, U-98% 2H, 100 mM; temporinB_KKG6A 2 mM; 3-(trimethylsilyl)propionic-2,2,3,3-d4 acid, 2H, 0.05 % w/w

sample_conditions_1: ionic strength: no salts Not defined; pH: 7.00; 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:

DYNAMO, Delaglio and Kuszewski - refinement, structure calculation

CARA v1.9.1.2, Keller and Wuthrich - chemical shift assignment

TOPSPIN, Bruker Biospin - processing

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

NMR spectrometers:

Bruker Avance 500 MHz