BMRB Entry 11551

Name: Structure of antimicrobial peptide anoplin in DPC micelles
Published: 2014-12-01

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PDB ID: 2mjq
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR11551
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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

Structure of antimicrobial peptide anoplin in DPC micelles

Deposition date:

2014-02-10

Original release date:

2014-12-01

Authors:

Uggerhoej, Lars; Poulsen, Tanja; Wimmer, Reinhard

Citation:

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:

Assembly members:
anoplin, polymer, 11 residues, Formula weight is not available

Natural source:

Natural source: Common Name: Anoplius samariensis Taxonomy ID: 200614 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Anoplius samariensis

Experimental source:

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
anoplin: GLLKRIKTLLX

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	36
1H chemical shifts	90

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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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

LYS

ARG

ILE

LYS

THR

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

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