BMRB Entry 30318

Name: Solution structure of kappa-theraphotoxin-Aa1a
Published: 2018-07-24

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PDB ID: 5wlx
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR30318
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:

Solution structure of kappa-theraphotoxin-Aa1a

Deposition date:

2017-07-28

Original release date:

2018-07-24

Authors:

Chin, Y.; Ma, L.; King, G.

Citation:

Citation: Ma, Linlin; Chin, Yanni; Dekan, Zoltan; Herzig, Volker; Chow, Chun Yuen; Heighway, Jacqueline; Lam, Sau Wing; Guillemin, Gilles; Alewood, Paul; King, Glenn. "Novel venom-derived inhibitors of the human EAG channel, a putative antiepileptic drug target" Biochem. Pharmacol. 158, 60-72 (2018).
PubMed: 30149017

Assembly members:

Assembly members:
entity_1, polymer, 37 residues, 4163.811 Da.

Natural source:

Natural source: Common Name: spiders Taxonomy ID: 446523 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Avicularia not available

Experimental source:

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: GDCHKFLGWCRGEKDPCCEH LTCHVKHGWCVWDGTIX

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1
spectral_peak_list
- spectral_peak_list_1

Data type	Count
13C chemical shifts	121
15N chemical shifts	38
1H chemical shifts	235

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	entity_1	1

Entities:

Entity 1, entity_1 37 residues - 4163.811 Da.

1

GLY

ASP

CYS

HIS

LYS

PHE

LEU

GLY

TRP

CYS

2

ARG

GLY

GLU

LYS

ASP

PRO

CYS

GLU

HIS

3

LEU

THR

CYS

HIS

VAL

LYS

HIS

GLY

TRP

CYS

4

VAL

TRP

ASP

GLY

THR

ILE

NH2

Samples:

sample_1: Kappa-theraphotoxin-Aa1a 1 mM; sodium phosphate 20 mM

sample_conditions_1: ionic strength: 20 mM; pH: 7.4; pressure: 1 atm; temperature: 298 K

Experiments:

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

Software:

Analysis, CCPN - chemical shift assignment, peak picking

CYANA, Guntert, Mumenthaler and Wuthrich - chemical shift assignment, refinement, structure calculation

TOPSPIN, Bruker Biospin - collection, processing

NMR spectrometers:

Bruker B 600 MHz

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