BMRB Entry 25491

Name: Structure of Conantokin Rl-B
Published: 2015-06-15

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PDB ID: 2mzl
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR25491
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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: Structure of Conantokin Rl-B PubMed: 26048991

Deposition date: 2015-02-14 Original release date: 2015-06-15

Authors: Castellino, Francis; Yuan, Yue; Kunda, Shailaja; Zajicek, Jaroslav

Citation: Castellino, Francis; Yuan, Yue; Kunda, Shailaja; Zajicek, Jaroslav. "Hydroxyproline-induced Helical Disruption in Conantokin Rl-B Affects Subunit-selective Antagonistic Activities Toward Ion Channels of NMDA Receptors" J. Biol. Chem. 290, 18156-18172 (2015).

Assembly members:
Conantokin_GNQO, polymer, 19 residues, 2323.415 Da.

Natural source: Common Name: not available Taxonomy ID: 745791 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Conus rolani

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):
Conantokin_GNQO: GEXXLQXNQXXLIRXKSNX

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	73
15N chemical shifts	17
1H chemical shifts	118

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	Conantokin Rl-B	1

Entities:

Entity 1, Conantokin Rl-B 19 residues - 2323.415 Da.

1

GLY

GLU

CGU

LEU

GLN

CGU

ASN

GLN

HYP

2

CGU

LEU

ILE

ARG

CGU

LYS

SER

ASN

NH2

Samples:

sample_1: Conantokin GNQO 2 mM; HEPES, [U-100% 2H], 10 mM; DSS 0.01 mg/mL; sodium chloride 10 mM; magnesium chloride 40 mM; D2O, [U-100% 2H], 5%

sample_conditions_1: ionic strength: 10 mM; pH: 7; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-1H TOCSY	sample_1	isotropic	sample_conditions_1
2D DQF-COSY	sample_1	isotropic	sample_conditions_1
2D 1H-1H NOESY	sample_1	isotropic	sample_conditions_1
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_1	isotropic	sample_conditions_1

Software:

X-PLOR_NIH, Schwieters, Kuszewski, Tjandra and Clore - structure solution

TOPSPIN, Bruker Biospin - chemical shift assignment

SPARKY, Goddard - peak picking

TALOS, Cornilescu, Delaglio and Bax - structure solution

NMR spectrometers:

Bruker Avance 800 MHz

Download simulated HSQC data in one of the following formats:
CSV: Backbone or all simulated shifts
SPARKY: Backbone or all simulated shifts