BMRB Entry 7295

Name: 1H chemical shift assignments and 3JHNHa coupling constants for the synthetic analogue SCP of the bacillomycin Lc.
Published: 2006-10-20

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PDB ID: 2igz
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full
BMRB Entry DOI: doi:10.13018/BMR7295
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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:

1H chemical shift assignments and 3JHNHa coupling constants for the synthetic analogue SCP of the bacillomycin Lc.

Deposition date:

2006-09-14

Original release date:

2006-10-20

Authors:

Volpon, Laurent; Tsan, Pascale; Noguera-Mazon, Valerie; Besson, Francoise; Lancelin, Jean-Marc

Citation:

Citation: Volpon, Laurent; Tsan, Pascale; Majer, Zsuzsa; Vass, Elemer; Hollosi, Miklos; Noguera, Valerie; Lancelin, Jean-Marc; Besson, Francoise. "NMR structure determination of a synthetic analogue of bacillomycin Lc reveals the strategic role of L-Asn1 in the natural iturinic antibiotics." Spectrochemica Acta Part A 67, 1374-1381 (2006).
PubMed: 17129757

Assembly members:

Assembly members:
Synthetic Cyclic Peptide (SCP), polymer, 8 residues, 866 Da.

Natural source:

Natural source: Common Name: B. subtilis Taxonomy ID: 1423 Superkingdom: Eubacteria Kingdom: not available Genus/species: Bacillus subtilis

Experimental source:

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
Synthetic Cyclic Peptide (SCP): DXXSQXTX

Data sets:

assigned_chemical_shifts
- chem_shift_list_1
coupling_constants
- J_coupling_list_1

Data type	Count
1H chemical shifts	48
coupling constants	8

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	Synthetic Cyclo Peptide (SCP)	1

Entities:

Entity 1, Synthetic Cyclo Peptide (SCP) 8 residues - 866 Da.

X = beta-Alanine

1

ASP

DTY

DSG

SER

GLN

DSN

THR

BAL

Samples:

sample_1: Synthetic Cyclic Peptide (SCP) 6 ± 0.2 mM; dmso-d6 100%

conditions_1: temperature: 292 K

Experiments:

Name	Sample	Sample state	Sample conditions
DQF-COSY	sample_1	not available	conditions_1
TOCSY (HOHAHA)	sample_1	not available	conditions_1
ROESY	sample_1	not available	conditions_1
NOESY	sample_1	not available	conditions_1

Software:

xwinnmr, Bruker -

GIFA v4.0, Marc-Andre Delsuc -

Molmol v2.4 -

NMR spectrometers:

Bruker Avance DRX 500 MHz