BMRB Entry 34634

Name: NMR Solution Structure of Peptide 12: First-in-class cyclic Temporin L analogue with antibacterial and antibiofilm activities
Published: 2021-08-03

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PDB ID: 7osd
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR34634
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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 Solution Structure of Peptide 12: First-in-class cyclic Temporin L analogue with antibacterial and antibiofilm activities

Deposition date:

2021-06-08

Original release date:

2021-08-03

Authors:

Brancaccio, D.; Carotenuto, A.

Citation:

Citation: Bellavita, Rosa; Casciaro, Bruno; Di Maro, Salvatore; Brancaccio, Diego; Carotenuto, Alfonso; Falanga, Annarita; Cappiello, Floriana; Buommino, Elisabetta; Galdiero, Stefania; Novellino, Ettore; Grossmann, Tom; Mangoni, Maria Luisa; Merlino, Francesco; Grieco, Paolo. "First-in-Class Cyclic Temporin L Analogue: Design, Synthesis, and Antimicrobial Assessment" J. Med. Chem. 64, 11675-11694 (2021).
PubMed: 34296619

Assembly members:

Assembly members:
entity_1, polymer, 14 residues, 1724.140 Da.

Natural source:

Natural source: Common Name: common frog Taxonomy ID: 8407 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Rana temporaria

Experimental source:

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: FVPWFKKFXERILX

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1
spectral_peak_list
- spectral_peak_list_1

Data type	Count
1H chemical shifts	120

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	unit_1	1

Entities:

Entity 1, unit_1 14 residues - 1724.140 Da.

1

PHE

VAL

PRO

TRP

PHE

LYS

PHE

DLE

GLU

2

ARG

ILE

LEU

NH2

Samples:

sample_1: PHE-VAL-PRO-TRP-PHE-LYS-LYS-PHE-DLE-GLU-ARG-ILE-LEU-NH2 2.0 mM; SDS, d-25, 180 mM; DPC, d-38, 20 mM

sample_conditions_1: ionic strength: 0.0 mM; pH: 5.0; pressure: 1 atm; temperature: 298 K

Experiments:

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

Software:

Insight II, Accelrys Software Inc. - refinement

CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation

XEASY, Bartels et al. - chemical shift assignment, peak picking

TopSpin, Bruker Biospin - collection, processing

NMR spectrometers:

Bruker AVANCE NEO 700 MHz