BMRB Entry 5580

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PDB ID: 1mqz
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR5580
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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 solution structure of type-B lantibiotics mersacidin bound to lipid II in DPC micelles

Deposition date:

2002-11-06

Original release date:

2008-07-17

Authors:

Hsu, Shang-Te; Breukink, Eefjan; Bierbaum, Gabriele; Sahl, Hans-Georg; de Kruijff, Ben; Kaptein, Rob; van Nuland, Nico; Bonvin, Alexandre

Citation:

Citation: Hsu, Shang-Te; Breukink, Eefjan; Bierbaum, Gabriele; Sahl, Hans-Georg; de Kruijff, Ben; Kaptein, Rob; van Nuland, Nico; Bonvin, Alexandre. "NMR Study of Mersacidin and Lipid II Interaction in Dodecylphosphocholine Micelles: Conformational Changes are a Key to Antimicrobial Activity" J. Biol. Chem. 278, 13110-13117 (2003).
PubMed: 12562773

Assembly members:

Assembly members:
Type B lantibiotics mersacidin, polymer, 20 residues, Formula weight is not available

Natural source:

Natural source: Common Name: Bacillus sp. Taxonomy ID: 1409 Superkingdom: Eubacteria Kingdom: not available Genus/species: Bacillus Bacillus sp.

Experimental source:

Experimental source: Production method: purified from the natural source

Entity Sequences (FASTA):

Entity Sequences (FASTA):
Type B lantibiotics mersacidin: CXFXLPGGGGVCXLXXECIX

Data sets:

assigned_chemical_shifts
- chemical_shift_set_1

Data type	Count
1H chemical shifts	88

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	lantibiotic Mersacidin	1

Entities:

Entity 1, lantibiotic Mersacidin 20 residues - Formula weight is not available

1		CYS	ABA	PHE	ABA	LEU	PRO	GLY	GLY	GLY	GLY
2		VAL	CYS	ABA	LEU	ABA	DHA	GLU	CYS	ILE	DHL

Samples:

sample_1: Type B lantibiotics mersacidin 2 mM; lipid II 2 mM; DPC, [U-2H], 4%; MeOH, [U-2H], 37%

sample_cond_1: pH: 6.0; pressure: 1 atm; temperature: 293 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D NOESY	sample_1	not available	sample_cond_1
2D TOCSY	sample_1	not available	sample_cond_1
DQF-COSY	sample_1	not available	sample_cond_1

Software:

xwinnmr - collection

NMRPipe - processing

CNS v1.1 - structure solution

ARIA v1.1 - structure solution

NMR spectrometers:

Bruker DRX 750 MHz

1		CYS	ABA	PHE	ABA	LEU	PRO	GLY	GLY	GLY	GLY
2		VAL	CYS	ABA	LEU	ABA	DHA	GLU	CYS	ILE	DHL

1		CYS	ABA	PHE	ABA	LEU	PRO	GLY	GLY	GLY	GLY
2		VAL	CYS	ABA	LEU	ABA	DHA	GLU	CYS	ILE	DHL