BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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BMRB Entry 25778

Title: Chemical shift assignments and structure calculation of spider toxin U4-hexatoxin-Hi1a

Deposition date: 2015-08-28 Original release date: 2016-08-25

Authors: Pineda, Sandy; Chin, Yanni; King, Glenn

Citation: Pineda, Sandy; Chin, Yanni; Senff, Sebastian; Mobli, Mehdi; Escoubas, Pierre; Nicholson, Graham; Kass, Quentin; Fry, Bryan; Mattick, John; King, Glenn. "Single-gene recruitment underlies venom complexity in the Australian Funnel-web spider Hadronyche infensa"  Nature Commun. ., .-..

Assembly members:
U4-hexatoxin-Hi1a, polymer, 76 residues, 8821.980 Da.

Natural source:   Common Name: spiders   Taxonomy ID: 153481   Superkingdom: Eukaryota   Kingdom: Metazoa   Genus/species: Hadronyche infensa

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli

Entity Sequences (FASTA):
U4-hexatoxin-Hi1a: GTPSADQVRYNYTELPNGEY CYTPRRRCTSADQCCRPYDT TAAFHGCGRIWPKDKREKVD RCYICNNEKTLCTSVM

Data sets:
Data typeCount
13C chemical shifts322
15N chemical shifts80
1H chemical shifts502

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
  • Hide all

Assembly:

Entity Assembly IDEntity NameEntity ID
1spider toxin U4-hexatoxin-Hi1a1

Entities:

Entity 1, spider toxin U4-hexatoxin-Hi1a 76 residues - 8821.980 Da.

1   GLYTHRPROSERALAASPGLNVALARGTYR
2   ASNTYRTHRGLULEUPROASNGLYGLUTYR
3   CYSTYRTHRPROARGARGARGCYSTHRSER
4   ALAASPGLNCYSCYSARGPROTYRASPTHR
5   THRALAALAPHEHISGLYCYSGLYARGILE
6   TRPPROLYSASPLYSARGGLULYSVALASP
7   ARGCYSTYRILECYSASNASNGLULYSTHR
8   LEUCYSTHRSERVALMET

Samples:

sample_1: U4-hexatoxin-Hi1a, [U-99% 13C; U-99% 15N], 300 uM; D2O 5%; DSS 10 uM; MES 20 mM; sodium azide 0.02%; H2O 95%

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

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
2D 1H-13C HSQCsample_1isotropicsample_conditions_1
3D CBCA(CO)NHsample_1isotropicsample_conditions_1
3D HNCOsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D 1H-15N NOESYsample_1isotropicsample_conditions_1
3D 1H-13C NOESY aliphaticsample_1isotropicsample_conditions_1
3D 1H-13C NOESY aromaticsample_1isotropicsample_conditions_1
4D HCC(CO)NH-TOCSYsample_1isotropicsample_conditions_1

Software:

TOPSPIN, Bruker Biospin - collection, processing

SPARKY, Goddard - chemical shift assignment

Rowland_NMR_Toolkit, Hoch JC - processing NUS data

TALOS vtalos+, Cornilescu, Delaglio and Bax - Dihedral angle prediction

CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation

NMR spectrometers:

  • Bruker Avance II+ 900 MHz

Download simulated HSQC data in one of the following formats:
CSV: Backbone or all simulated shifts
SPARKY: Backbone or all simulated shifts