BMRB Entry 25741

Name: Solution NMR structure of octyl-tridecaptin A1 in DPC micelles containing Gram-negative lipid II
Published: 2016-09-22

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PDB ID: 2n5y
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR25741
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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:

Solution NMR structure of octyl-tridecaptin A1 in DPC micelles containing Gram-negative lipid II

Deposition date:

2016-09-22

Original release date:

2016-09-22

Authors:

Cochrane, Stephen; Findlay, Brandon; Bakhtiary, Alireza; Rodriguez-Lopez, Eva; Vederas, John

Citation:

Citation: Cochrane, Stephen; Findlay, Brandon; Bakhtiary, Alireza; Acedo, Jeella; Rodriguez-Lopez, Eva; Mercier, Pascal; Vederas, John. "Antimicrobial lipopeptide tridecaptin A1 selectively binds to Gram-negative lipid II." Proc. Natl. Acad. Sci. U.S.A. 113, 11561-11566 (2016).
PubMed: 27688760

Assembly members:

Assembly members:
entity, polymer, 13 residues, 1867.077 Da.

Natural source:

Natural source: Common Name: Paenibacillus terrae Taxonomy ID: 159743 Superkingdom: Bacteria Kingdom: not available Genus/species: Paenibacillus terrae

Experimental source:

Experimental source: Production method: chemical synthesis Host organism: Paenibacillus terrae

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity: XXGXXSXXFEVXA

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
1H chemical shifts	79

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	entity	1

Entities:

Entity 1, entity 13 residues - 1867.077 Da.

1

DVA

4FO

GLY

DSN

DTR

SER

DAB

4FO

PHE

GLU

2

VAL

28J

ALA

Samples:

sample_1: entity mM; D2O 10%; H2O 90 mM; DPC 180%

sample_conditions_1: pH: 6; pressure: 1 atm; temperature: 273 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, G??ntert P. - refinement

NMR spectrometers:

Varian INOVA 600 MHz