BMRB Entry 18510

Name: NMR solution structure of Midi peptide designed based on m-conotoxins
Published: 2012-06-26

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PDB ID: 2lu6
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR18510
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title: NMR solution structure of Midi peptide designed based on m-conotoxins PubMed: 22773842

Deposition date: 2012-06-08 Original release date: 2012-06-26

Authors: Dyubankova, Natalia; Lescrinier, Eveline; Stevens, Marijke; Tytgat, Jan; Herdewijn, Piet; Peigneur, Steve

Citation: Stevens, Marijke; Peigneur, Steve; Dyubankova, Natalia; Lescrinier, Eveline; Herdewijn, Piet; Tytgat, Jan. "Design of bioactive peptides from naturally occurring -conotoxin structures." J. Biol. Chem. 287, 31382-31392 (2012).

Assembly members:
m-conotoxin, polymer, 14 residues, 1700.943 Da.

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

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):
m-conotoxin: CNCSRWARDHSRCC

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	39
1H chemical shifts	76

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	m-conotoxin	1

Entities:

Entity 1, m-conotoxin 14 residues - 1700.943 Da.

1

CYS

ASN

CYS

SER

ARG

TRP

ALA

ARG

ASP

HIS

2

SER

ARG

CYS

Samples:

sample_1: m-conotoxin 2 mM; H2O 90%; D2O 10%

sample_conditions_1: pressure: 1 atm; temperature: 278 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D DQF-COSY	sample_1	isotropic	sample_conditions_1
2D 1H-1H NOESY	sample_1	isotropic	sample_conditions_1
2D 1H-1H TOCSY	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC-TOCSY	sample_1	isotropic	sample_conditions_1

Software:

X-PLOR NIH v3.851, Schwieters, Kuszewski, Tjandra and Clore - structure solution

NMR spectrometers:

Bruker Avance 600 MHz