BMRB Entry 16784

Name: solution structure of conotoxin mr3c
Published: 2010-05-03

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR16784

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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 structure of conotoxin mr3c

Deposition date:

2010-03-22

Original release date:

2010-05-03

Authors:

Xu, Jia; Du, Weihong

Citation:

Citation: Xu, Jia; Wang, Yanli; Zhang, Bingbing; Wang, Baohuai; Du, Weihong. "Stereochemistry of 4-hydroxyproline affects the conformation of conopeptides." Chem. Commun. (Camb.) 46, 5467-5469 (2010).
PubMed: 20428585

Assembly members:

Assembly members:
conotoxin_mr3c, polymer, 16 residues, 1718.110 Da.

Natural source:

Natural source: Common Name: gastropods Taxonomy ID: 42752 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Conus marmoreus

Experimental source:

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
conotoxin_mr3c: CCAPSACRLGCRXCCR

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
1H chemical shifts	91

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	conotoxin_mr3c	1

Entities:

Entity 1, conotoxin_mr3c 16 residues - 1718.110 Da.

1

CYS

ALA

PRO

SER

ALA

CYS

ARG

LEU

GLY

2

CYS

ARG

HYP

CYS

ARG

Samples:

sample_1: conotoxin mr3c 4 mM; TFA 0.01%; H2O 90%; D2O 10%

sample_2: conotoxin mr3c 4 mM; TFA 0.01%; D2O 100%

sample_conditions_1: pH: 3.0; pressure: 1 atm; temperature: 283 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-1H NOESY	sample_2	isotropic	sample_conditions_1

Software:

TOPSPIN v2.1, Bruker Biospin - processing

CYANA v2.1, Guntert, Mumenthaler and Wuthrich - geometry optimization, structure solution

AMBER v10.0, Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm - refinement

SPARKY v3.110, Goddard - chemical shift assignment, data analysis, peak picking

NMR spectrometers:

Bruker DRX 600 MHz