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 25487

Title: Purotoxin-2 NMR structure in DPC micelles   PubMed: 27412961

Deposition date: 2015-02-12 Original release date: 2016-04-12

Authors: Nadezhdin, Kirill; Oparin, Peter; Vassilevski, Alexander; Grishin, Evgeny; Arseniev, Alexander

Citation: Oparin, Peter; Nadezhdin, Kirill; Berkut, Antonina; Arseniev, Alexander; Grishin, Eugene; Vassilevski, Alexander. "Structure of purotoxin-2 from wolf spider: modular design and membrane-assisted mode of action in arachnid toxins."  Biochem. J. 473, 3113-3126 (2016).

Assembly members:
entity, polymer, 64 residues, 7278.426 Da.

Natural source:   Common Name: Wolf spiders   Taxonomy ID: 74999   Superkingdom: Eukaryota   Kingdom: Metazoa   Genus/species: Alopecosa not available

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

Entity Sequences (FASTA):
entity: AKACTPLLHDCSHDRHSCCR GDMFKYVCDCFYPEGEDKTE VCSCQQPKSHKIAEKIIDKA KTTL

Data sets:
Data typeCount
13C chemical shifts176
15N chemical shifts62
1H chemical shifts415

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
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Assembly:

Entity Assembly IDEntity NameEntity ID
1entity1

Entities:

Entity 1, entity 64 residues - 7278.426 Da.

1   ALALYSALACYSTHRPROLEULEUHISASP
2   CYSSERHISASPARGHISSERCYSCYSARG
3   GLYASPMETPHELYSTYRVALCYSASPCYS
4   PHETYRPROGLUGLYGLUASPLYSTHRGLU
5   VALCYSSERCYSGLNGLNPROLYSSERHIS
6   LYSILEALAGLULYSILEILEASPLYSALA
7   LYSTHRTHRLEU

Samples:

sample_1: entity, [U-100% 15N], 1 mM; DPC 100 mM; D2O 5%; H2O 95%

sample_conditions_1: pH: 3.3; pressure: 1 atm; temperature: 313 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
2D 1H-13C HSQCsample_1isotropicsample_conditions_1
3D HNHAsample_1isotropicsample_conditions_1
3D HNHBsample_1isotropicsample_conditions_1
3D 1H-15N NOESYsample_1isotropicsample_conditions_1

Software:

TOPSPIN, Bruker Biospin - collection, data analysis, processing

TALOS, Cornilescu, Delaglio and Bax - data analysis, refinement

CARA, Keller and Wuthrich - chemical shift assignment, data analysis

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

NMR spectrometers:

  • Bruker Avance 800 MHz

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