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: 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
- assigned_chemical_shifts
| Data type | Count |
| 1H chemical shifts | 97 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | Decoralin-NH2 | 1 |
Entities:
Entity 1, Decoralin-NH2 12 residues - 1256.614 Da.
| 1 | SER | LEU | LEU | SER | LEU | ILE | ARG | LYS | LEU | ILE | ||||
| 2 | THR | NH2 |
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:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-1H COSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
Software:
UNIO_10 v2.0.2, Herrmann - structure solution
NMR spectrometers:
- Varian INOVA 600 MHz