BMRB Entry 30342

Name: NMR structure of sea anemone toxin Kappa-actitoxin-Ate1a
Published: 2018-09-06

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PDB ID: 6aza
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR30342
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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:

NMR structure of sea anemone toxin Kappa-actitoxin-Ate1a

Deposition date:

2017-09-10

Original release date:

2018-09-06

Authors:

Chin, Y.; Madio, B.; King, G.; Undheim, E.

Citation:

Citation: Madio, Bruno; Peigneur, Steve; Chin, Yanni; Hamilton, Brett; Henriques, Sonia Troeira; Smith, Jennifer; Cristofori-Armstrong, Ben; Dekan, Zoltan; Boughton, Berin; Alewood, Paul; Tytgat, Jan; King, Glenn; Undheim, Eivind. "PHAB toxins: a unique family of predatory sea anemone toxins evolving via intra-gene concerted evolution defines a new peptide fold" Cell. Mol. Life Sci. 75, 4511-4524 (2018).
PubMed: 30109357

Assembly members:

Assembly members:
sea anemone toxin Kappa-actitoxin-Ate1a, polymer, 18 residues, 1898.332 Da.

Natural source:

Natural source: Common Name: Australian red waratah sea anemone Taxonomy ID: 6105 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Actinia tenebrosa

Experimental source:

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
sea anemone toxin Kappa-actitoxin-Ate1a: RCKTCSKGRCRPKPNCGX

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1
spectral_peak_list
- spectral_peak_list_1

Data type	Count
13C chemical shifts	52
15N chemical shifts	17
1H chemical shifts	108

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 18 residues - 1898.332 Da.

1

ARG

CYS

LYS

THR

CYS

SER

LYS

GLY

ARG

CYS

2

ARG

PRO

LYS

PRO

ASN

CYS

GLY

NH2

Samples:

sample_1: AteTx1 1 mM; D2O 5%; H2O 95%; sodium phosphate 20 mM

sample_2: AteTx1 1 mM; D2O 100%; sodium phosphate 20 mM

sample_conditions_1: ionic strength: 20 mM; pH: 6; pressure: 1 atm; temperature: 283 K

Experiments:

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

Software:

Analysis, CCPN - chemical shift assignment, peak picking

CYANA, Guntert, Mumenthaler and Wuthrich - refinement, structure calculation

TOPSPIN, Bruker Biospin - collection, processing

NMR spectrometers:

Bruker AvanceIII 600 MHz

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