BMRB Entry 30954

Name: Mu-conotoxin KIIIA isomer 2
Published: 2022-05-16

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PDB ID: 7saw
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR30954
MolProbity Validation Chart

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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:

Mu-conotoxin KIIIA isomer 2

Deposition date:

2021-09-23

Original release date:

2022-05-16

Authors:

Schroeder, C.; Tran, H.

Citation:

Citation: Tran, H.; McMahon, K.; Dueis, J.; Vetter, I.; Schroeder, C.. "Structural and functional insights into the inhibition of human voltage-gated sodium channels by mu-conotoxin KIIIA disulfide isomers" J. Biol. Chem. 298, 101728-101728 (2022).
PubMed: 35167877

Assembly members:

Assembly members:
entity_1, polymer, 16 residues, 1895.220 Da.

Natural source:

Natural source: Common Name: Kinoshita's cone Taxonomy ID: 376876 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Conus kinoshitai

Experimental source:

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: CCNCSSKWCRDHSRCC

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	38
15N chemical shifts	16
1H chemical shifts	92

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 16 residues - 1895.220 Da.

1

CYS

ASN

CYS

SER

LYS

TRP

CYS

ARG

2

ASP

HIS

SER

ARG

CYS

Samples:

sample_1: KIIIA 2 mg/mL

sample_2: KIIIA 2 mg/mL

sample_conditions_1: ionic strength: 0 Not defined; pH: 3; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-1H TOCSY	sample_1	anisotropic	sample_conditions_1
2D 1H-1H NOESY	sample_1	anisotropic	sample_conditions_1
2D 1H-15N HSQC	sample_1	anisotropic	sample_conditions_1
2D 1H-13C HSQC	sample_2	anisotropic	sample_conditions_1

Software:

TopSpin, Bruker Biospin - collection, data analysis

CcpNmr Analysis, CCPN - chemical shift assignment, peak picking

CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation

CNS, Brunger, Adams, Clore, Gros, Nilges and Read - refinement

NMR spectrometers:

Bruker AVANCE III 600 MHz

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