BMRB Entry 30728

Name: Structural characterization of novel conotoxin MIIIB derived from Conus magus
Published: 2021-01-29

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PDB ID: 6vy7
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR30728
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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: Structural characterization of novel conotoxin MIIIB derived from Conus magus

Deposition date: 2020-02-25 Original release date: 2021-01-29

Authors: Loening, N.

Citation: Zhang, R.; Espirtu, M.; Loening, N.; Kapono, C.; Bingham, J.. "Discovery and characterization of novel conotoxin MIIIB derived from Conus magus: The expansion of conotoxin diversity" .

Assembly members:
entity_1, polymer, 23 residues, 2457.898 Da.

Natural source: Common Name: Conus magus Taxonomy ID: 6492 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Conus magus

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):
entity_1: MCCGEGSSCPKYFRNSQICH CCX

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	63
15N chemical shifts	20
1H chemical shifts	135

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	unit_1	1

Entities:

Entity 1, unit_1 23 residues - 2457.898 Da.

1

MET

CYS

GLY

GLU

GLY

SER

CYS

PRO

2

LYS

TYR

PHE

ARG

ASN

SER

GLN

ILE

CYS

HIS

3

CYS

NH2

Samples:

sample_1: MIIIB Isomer F 2 mM; DSS 0.5 mM

sample_conditions_1: ionic strength: 0 mM; pH: 3.8; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-1H NOESY	sample_1	isotropic	sample_conditions_1
2D 1H-1H TOCSY	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:

CNS v1.21, Brunger A. T. et.al. - refinement

ARIA v2.3, Linge, O'Donoghue and Nilges - structure calculation

CcpNmr Analysis v2.4.2, CCPN - chemical shift assignment, peak picking

NMR spectrometers:

Bruker AVANCE III HD 800 MHz

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