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 25898

Title: 3D Structure of Decoralin-NH2 by Solution NMR

Deposition date: 2015-11-12 Original release date: 2016-11-14

Authors: Fadel, Valmir; Cabrera, Marcia

Citation: Guerra, Mirian; Baldissera, Gisele; Honorio, Kathia; Fadel, Valmir; Ruggiero, Jose; Cabrera, Marcia. "Prospecting Structural Determinants of Peptide Membrane Interaction Using Molecular Dynamics Simulations and Multivariate Data Analyses: a Study with Leishmanicidal Peptides"  PLOS One ., .-..

Assembly members:
Decoralin-NH2, polymer, 12 residues, 1256.614 Da.

Natural source:   Common Name: wasps   Taxonomy ID: 531920   Superkingdom: Eukaryota   Kingdom: Metazoa   Genus/species: Oreumenes decoratus

Experimental source:   Production method: chemical synthesis

Entity Sequences (FASTA):
Decoralin-NH2: SLLSLIRKLITX

Data sets:
Data typeCount
1H chemical shifts97

Additional metadata:

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

Entity Assembly IDEntity NameEntity ID
1Decoralin-NH21

Entities:

Entity 1, Decoralin-NH2 12 residues - 1256.614 Da.

1   SERLEULEUSERLEUILEARGLYSLEUILE
2   THRNH2

Samples:

sample_1: Decoralin-NH2 2.65 mM; H2O 65%; TFE 30%; D2O 5%

sample_conditions_1: pH: 5.0; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-1H COSYsample_1isotropicsample_conditions_1
2D 1H-1H TOCSYsample_1isotropicsample_conditions_1
2D 1H-1H NOESYsample_1isotropicsample_conditions_1

Software:

UNIO_10 v2.0.2, Herrmann - structure solution

NMR spectrometers:

  • Varian INOVA 600 MHz