BMRB Entry 25774

Name: Chemical Shift Assignments and Structure Determination for spider toxin, U4-agatoxin-Ao1a
Published: 2016-08-25

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PDB ID: 2n6n
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR25774
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:

Chemical Shift Assignments and Structure Determination for spider toxin, U4-agatoxin-Ao1a

Deposition date:

2015-08-27

Original release date:

2016-08-25

Authors:

Pineda, Sandy; Chin, Yanni; Mobli, Mehdi; King, Glenn

Citation:

Citation: Pineda, Sandy; Chin, Yanni K-Y; Undheim, Eivind; Senff, Sebastian; Mobli, Mehdi; Dauly, Claire; Escoubas, Pierre; Nicholson, Graham; Kaas, Quentin; Guo, Shaodong; Herzig, Volker; Mattick, John; King, Glenn. "Structural venomics reveals evolution of a complex venom by duplication and diversification of an ancient peptide-encoding gene" Proc. Natl. Acad. Sci. U. S. A. 117, 11399-11408 (2020).
PubMed: 32398368

Assembly members:

Assembly members:
U4-agatoxin-Ao1a, polymer, 32 residues, 3429.153 Da.

Natural source:

Natural source: Common Name: spiders Taxonomy ID: 293813 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Agelena orientalis

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pLICC vector

Entity Sequences (FASTA):

Entity Sequences (FASTA):
U4-agatoxin-Ao1a: GYCAEKGIKCHNIHCCSGLT CKCKGSSCVCRK

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	124
15N chemical shifts	31
1H chemical shifts	191

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	spider toxin, U4-agatoxin-Ao1a	1

Entities:

Entity 1, spider toxin, U4-agatoxin-Ao1a 32 residues - 3429.153 Da.

1

GLY

TYR

CYS

ALA

GLU

LYS

GLY

ILE

LYS

CYS

2

HIS

ASN

ILE

HIS

CYS

SER

GLY

LEU

THR

3

CYS

LYS

CYS

LYS

GLY

SER

CYS

VAL

CYS

4

ARG

LYS

Samples:

sample_1: SF23, [U-99% 13C; U-99% 15N], 300 uM; D2O 5%; MES 20 mM; DSS 10 uM; sodium azide 5%; H2O 90%

sample_conditions_1: pH: 6; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
3D CBCA(CO)NH	sample_1	isotropic	sample_conditions_1
3D HNCACB	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_1	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY aromatic	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY aliphatic	sample_1	isotropic	sample_conditions_1
3D HNCO	sample_1	isotropic	sample_conditions_1
4D HCC(CO)NH-TOCSY	sample_1	isotropic	sample_conditions_1

Software:

TOPSPIN, Bruker Biospin - collection, processing

SPARKY, Goddard - chemical shift assignment

TALOS vtalos+, Cornilescu, Delaglio and Bax - Obtain dihedral angle restraints

CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation

Rowland_NMR_Toolkit, Hoch JC - processing NUS data

NMR spectrometers:

Bruker Avance II+ 900 MHz

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