BMRB Entry 25898

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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR25898
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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:

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:

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

Natural source:

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

Experimental source:

Experimental source:   Production method: chemical synthesis

Entity Sequences (FASTA):

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