BMRB Entry 34634
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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/BMR34634
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Title: NMR Solution Structure of Peptide 12: First-in-class cyclic Temporin L analogue with antibacterial and antibiofilm activities PubMed: 34296619
Deposition date: 2021-06-08 Original release date: 2021-08-03
Authors: Brancaccio, D.; Carotenuto, A.
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).
Assembly members:
entity_1, polymer, 14 residues, 1724.140 Da.
Natural source: Common Name: common frog Taxonomy ID: 8407 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Rana temporaria
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
entity_1: FVPWFKKFXERILX
- assigned_chemical_shifts
- spectral_peak_list
| Data type | Count |
| 1H chemical shifts | 120 |
Additional metadata:
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 | 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