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 30033

Title: Solution Structure of Hge36: Scorpine-like Peptide from Hadrurus Gertschi

Deposition date: 2016-03-09 Original release date: 2016-06-24

Authors: Flores-Solis, D.; Rodriguez De La Vega, R.; del Rio-Portilla, F.

Citation: Flores-Solis, D.; Toledano-Magana, Y.; Rodriguez-Lima, O.; Rodriguez De La Vega, R.; Cano-Sanchez, P.; del Rio-Portilla, F.. "Solution Structure of Hge36: Scorpine-like Peptide from Hadrurus Gertschi"  . ., .-..

Assembly members:
entity_1, polymer, 48 residues, 5310.272 Da.

Natural source:   Common Name: Scorpion   Taxonomy ID: 380989   Superkingdom: Eukaryota   Kingdom: Metazoa   Genus/species: Hadrurus gertschi

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

Entity Sequences (FASTA):
entity_1: VHKMAKNQFGCFANVDVKGD CKRHCKAEDKEGICHGTKCK CGVPISYL

Data sets:
Data typeCount
13C chemical shifts139
15N chemical shifts50
1H chemical shifts331

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1entity_11

Entities:

Entity 1, entity_1 48 residues - 5310.272 Da.

1   VALHISLYSMETALALYSASNGLNPHEGLY
2   CYSPHEALAASNVALASPVALLYSGLYASP
3   CYSLYSARGHISCYSLYSALAGLUASPLYS
4   GLUGLYILECYSHISGLYTHRLYSCYSLYS
5   CYSGLYVALPROILESERTYRLEU

Samples:

sample_1: Hge36 3.0 ± 0.1 mM

sample_2: Hge36, [U-13C; U-15N], 3.0 ± 0.1 mM

sample_conditions_1: ionic strength: 3 mM; pH: 3.0; pressure: 585 mmHg; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D DQF-COSYsample_1isotropicsample_conditions_1
2D 1H-1H NOESYsample_1isotropicsample_conditions_1
2D 1H-1H TOCSYsample_1isotropicsample_conditions_1
2D 1H-15N HSQCsample_2isotropicsample_conditions_1
2D 1H-13C HSQCsample_2isotropicsample_conditions_1
3D HNCACBsample_2isotropicsample_conditions_1
3D HN(CO)CAsample_2isotropicsample_conditions_1
3D HNCAsample_2isotropicsample_conditions_1
3D HNCOsample_2isotropicsample_conditions_1
3D CBCA(CO)NHsample_2isotropicsample_conditions_1
3D 1H-15N NOESYsample_2isotropicsample_conditions_1
3D 1H-15N TOCSYsample_2isotropicsample_conditions_1
2D 1H-1H TOCSYsample_2isotropicsample_conditions_1
2D 1H-1H NOESYsample_1isotropicsample_conditions_1

Software:

AMBER, Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman - refinement

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

CYANA, Guntert, Mumenthaler and Wuthrich - chemical shift assignment, structure calculation

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

NMR spectrometers:

  • Varian INOVA 500 MHz
  • Bruker AvanceIII 700 MHz

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