BMRB Entry 15515

Name: NMR STRUCTURAL STUDIES OF THE ANTIBIOTIC LIPOPEPTIDE DAPTOMYCIN IN DHPC MICELLES
Published: 2008-06-26

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR15515

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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 STRUCTURAL STUDIES OF THE ANTIBIOTIC LIPOPEPTIDE DAPTOMYCIN IN DHPC MICELLES PubMed: 17945184

Deposition date: 2007-10-09 Original release date: 2008-06-26

Authors: Scott, W.; Baek, S.; Jung, D.; Hancock, R.; Straus, S.

Citation: Scott, W.; Baek, S.; Jung, D.; Hancock, R.; Straus, S.. "NMR structural studies of the antibiotic lipopeptide daptomycin in DHPC micelles" Biochim. Biophys. Acta 1768, 3116-3126 (2007).

Assembly members:
DAPTOMYCIN, polymer, 14 residues, 1639.711 Da.
CA, non-polymer, Formula weight is not available

Natural source: Common Name: Streptomyces roseosporus Taxonomy ID: 67294 Superkingdom: Bacteria Kingdom: not available Genus/species: Streptomyces roseosporus

Experimental source: Production method: purified from the natural source

Entity Sequences (FASTA):
DAPTOMYCIN: XWXDTGXDXDGXXX

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
1H chemical shifts	62

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	DAPTOMYCIN	1
2	CALCIUM ION	2

Entities:

Entity 1, DAPTOMYCIN 14 residues - 1639.711 Da.

1

DKA

TRP

DSG

ASP

THR

GLY

ORN

ASP

DAL

ASP

2

GLY

DSN

MEG

KYN

Entity 2, CALCIUM ION - Formula weight is not available

1

CA

Samples:

sample_1: DAPTOMYCIN 2.0 mM; CACL2 5.0 mM; KCL 100 mM; DHPC-d40 100 mM; EDTA 0.2 mM

sample_conditions_1: ionic strength: 100 mM; pH: 6.7; pressure: 1 atm; temperature: 318 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D NOESY	sample_1	isotropic	sample_conditions_1
2D TOCSY	sample_1	isotropic	sample_conditions_1

Software:

TOPSPIN v2.0, Bruker Biospin - chemical shift assignment, structure solution

GROMOS vGROMOS96, van Gunsteren and Berendsen - refinement

NMR spectrometers:

VARIAN UNITY 500 MHz