BMRB Entry 16963

Name: Structure of the scorpion toxin U1-Liotoxin-Lw1a
Published: 2012-03-29

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PDB ID: 2kyj
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR16963
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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 the scorpion toxin U1-Liotoxin-Lw1a

Deposition date:

2010-05-28

Original release date:

2012-03-29

Authors:

Smith, Jennifer; Hill, Justine; Alewood, Paul; King, Glenn

Citation:

Citation: Smith, Jennifer; Hill, Justine; Little, Michelle; Nicholson, Graham; King, Glenn; Alewood, Paul. "Unique scorpion toxin with a putative ancestral fold provides insight into evolution of the inhibitor cystine knot motif" Proc. Natl. Acad. Sci. U. S. A. 108, 10478-10483 (2011).
PubMed: 21670253

Assembly members:

Assembly members:
U1-Liotoxin-Lw1a, polymer, 36 residues, 4174.9 Da.

Natural source:

Natural source: Common Name: Australian rainforest scorpion Taxonomy ID: 27399 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Liocheles waigiensis

Experimental source:

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
U1-Liotoxin-Lw1a: DFPLSKEYESCVRPRKCKPP LKCNKAQICVDPNKGW

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
1H chemical shifts	253

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	U1-Liotoxin-Lw1a	1

Entities:

Entity 1, U1-Liotoxin-Lw1a 36 residues - 4174.9 Da.

1

ASP

PHE

PRO

LEU

SER

LYS

GLU

TYR

GLU

SER

2

CYS

VAL

ARG

PRO

ARG

LYS

CYS

LYS

PRO

3

LEU

LYS

CYS

ASN

LYS

ALA

GLN

ILE

CYS

VAL

4

ASP

PRO

ASN

LYS

GLY

TRP

Samples:

sample_1: LITX 0.3 mM; H2O 90%; D2O 10%

sample_conditions_1: ionic strength: 1 mM; pH: 3.1; pressure: 1 atm; temperature: 283 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-1H COSY	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

Software:

NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

XEASY, Bartels et al. - chemical shift assignment

CYANA, Guntert, Mumenthaler and Wuthrich - structure solution

NMR spectrometers:

Bruker Avance 900 MHz

PDB	2KYJ
SP	P0DJ08
AlphaFold	P0DJ08