BMRB Entry 25846

Name: In silico designed antimicrobial peptide Lavracin
Published: 2017-01-12

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PDB ID: 2n8d
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR25846
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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: In silico designed antimicrobial peptide Lavracin

Deposition date: 2015-10-13 Original release date: 2017-01-12

Authors: Pillong, Max; Blatter, Markus; Schneider, Gisbert

Citation: Pillong, Max. "Rational design of nature-inspired membranolytic peptides" Not known ., .-..

Assembly members:
entity, polymer, 21 residues, 2249.744 Da.

Natural source: Common Name: not available Taxonomy ID: not available Superkingdom: not available Kingdom: not available Genus/species: not available not available

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):
entity: WDPYFAGVKKLTKAILAVRA X

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
1H chemical shifts	152

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	entity	1

Entities:

Entity 1, entity 21 residues - 2249.744 Da.

1

TRP

ASP

PRO

TYR

PHE

ALA

GLY

VAL

LYS

2

LEU

THR

LYS

ALA

ILE

LEU

ALA

VAL

ARG

ALA

3

NH2

Samples:

sample_1: Lavracin 8.9 uM

sample_conditions_1: ionic strength: 100 mM; pH: 4.1; pressure: 1 atm; temperature: 291 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

Software:

AMBER v12, Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman - refinement

CYANA v3.97, Guntert, Mumenthaler and Wuthrich - structure solution

ATNOSCANDID, Herrmann, Guntert and Wuthrich - peak picking

SPARKY, Goddard - chemical shift assignment

NMR spectrometers:

Bruker Avance 500 MHz