BMRB Entry 11554
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR11554
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Title: Structure of anoplin double mutant R5F T8W in DPC micelles
Deposition date: 2014-02-10 Original release date: 2014-12-01
Authors: Uggerhoej, Lars; Poulsen, Tanja; Wimmer, Reinhard
Citation: Uggerhoej, Lars; Poulsen, Tanja; Munk, Jens; Fredborg, Marlene; Sondergaard, Teis; Frimodt-Moeller, Niels; Hansen, Paul; Wimmer, Reinhard. "Rational Design of alpha-helical antimicrobial peptides: DOs and DON'Ts" ChemBioChem ., .-..
Assembly members:
anoplin, polymer, 11 residues, Formula weight is not available
Natural source: Common Name: Anoplius samariensis Taxonomy ID: 200614 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Anoplius samariensis
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
anoplin: GLLKFIKWLLX
- assigned_chemical_shifts
| Data type | Count |
| 1H chemical shifts | 88 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | anoplin | 1 |
Entities:
Entity 1, anoplin 11 residues - Formula weight is not available
C-terminal amidation
| 1 | GLY | LEU | LEU | LYS | PHE | ILE | LYS | TRP | LEU | LEU | ||||
| 2 | NH2 |
Samples:
sample_1: anoplin 3 mM; DPC, [U-98% 2H], 150 mM; potassium phosphate 10 mM; sodium azide 2 mM; H2O 95%; D2O, [U-99% 2H], 5%
sample_conditions_1: pH: 6.5; pressure: 1 atm; temperature: 310.1 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 2D DQF-COSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC aliphatic | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC aromatic | sample_1 | isotropic | sample_conditions_1 |
Software:
TOPSPIN v3.1, Bruker Biospin - collection, processing
CARA v1.5.5, Keller and Wuthrich - chemical shift assignment
CYANA v2, Guntert, Mumenthaler and Wuthrich - geometry optimization
YASARA v12.1.19, Yasara Biosciences, Elmar Krieger - refinement
NMR spectrometers:
- Bruker Avance 600 MHz