BMRB Entry 34237

Name: NMR structure of Casocidin-II antimicrobial peptide in 60% TFE
Published: 2018-09-24

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PDB ID: 6fs4
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR34237
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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:

NMR structure of Casocidin-II antimicrobial peptide in 60% TFE

Deposition date:

2018-02-19

Original release date:

2018-09-24

Authors:

Mercurio, F.; Leone, M.

Citation:

Citation: Mercurio, Flavia Anna; Scaloni, Andrea; Caira, Simonetta; Leone, Marilisa. "The antimicrobial peptides casocidins I and II: Solution structural studies in water and different membrane-mimetic environments" Peptides 114, 50-58 (2019).
PubMed: 30243923

Assembly members:

Assembly members:
entity_1, polymer, 31 residues, 3864.535 Da.

Natural source:

Natural source: Common Name: cow Taxonomy ID: 9913 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Bos taurus

Experimental source:

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: TKLTEEEKNRLNFLKKISQR YQKFALPQYLK

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
1H chemical shifts	255

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	entity_1	1

Entities:

Entity 1, entity_1 31 residues - 3864.535 Da.

1

THR

LYS

LEU

THR

GLU

LYS

ASN

ARG

2

LEU

ASN

PHE

LEU

LYS

ILE

SER

GLN

ARG

3

TYR

GLN

LYS

PHE

ALA

LEU

PRO

GLN

TYR

LEU

4

LYS

Samples:

sample_1: Casocidin II 1.2 mM

sample_conditions_1: pH: 2.8; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-1H TOCSY	sample_1	isotropic	sample_conditions_1
2D 1H-1H NOESY	sample_1	isotropic	sample_conditions_1
2D DQF-COSY	sample_1	isotropic	sample_conditions_1

Software:

VNMR, Varian - collection

XEASY, Bartels et al. - chemical shift assignment

CYANA v2.1, Guntert, Mumenthaler and Wuthrich - structure calculation

NMR spectrometers:

Varian UNITY 600 MHz