BMRB: 34634

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

Authors

Brancaccio, D., Carotenuto, A.

Assembly

PHE-VAL-PRO-TRP-PHE-LYS-LYS-PHE-DLE-GLU-ARG-ILE-LEU-NH2

Entity

1. PHE-VAL-PRO-TRP-PHE-LYS-LYS-PHE-DLE-GLU-ARG-ILE-LEU-NH2 (polymer, Thiol state: not present), 14 monomers, 1721.116 Da Detail

FVPWFKKFXE RILX

Formula weight

1721.116 Da

Source organism

Rana temporaria

Exptl. method

solution NMR

Data set

assigned_chemical_shifts, spectral_peak_list

Chem. Shift Complete

Sequence coverage: 85.7 %, Completeness: 93.9 %, Completeness (bb): 95.7 % Detail

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Polymer type: polypeptide(L)

	Total	1H
All	93.9 % (92 of 98)	93.9 % (92 of 98)
Backbone	95.7 % (22 of 23)	95.7 % (22 of 23)
Sidechain	93.3 % (70 of 75)	93.3 % (70 of 75)
Aromatic	85.7 % (18 of 21)	85.7 % (18 of 21)
Methyl	100.0 % (6 of 6)	100.0 % (6 of 6)

1. entity 1

FVPWFKKFXE RILX

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Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.0, Details 2.0 mM PHE-VAL-PRO-TRP-PHE-LYS-LYS-PHE-DLE-GLU-ARG-ILE-LEU-NH2, 180 mM d-25 SDS, 20 mM d-38 DPC, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	PHE-VAL-PRO-TRP-PHE-LYS-LYS-PHE-DLE-GLU-ARG-ILE-LEU-NH2	natural abundance		2.0 mM
2	SDS	d-25		180 mM
3	DPC	d-38		20 mM

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Release date

2021-06-30

Citation

First-in-Class Cyclic Temporin L Analogue: Design, Synthesis, and Antimicrobial Assessment
Bellavita, R., Casciaro, B., Di Maro, S., Brancaccio, D., Carotenuto, A., Falanga, A., Cappiello, F., Buommino, E., Galdiero, S., Novellino, E., Grossmann, T.N., Mangoni, M.L., Merlino, F., Grieco, P.
J. Med. Chem. (2021), 64, 11675-11694, PubMed 34296619 , DOI 10.1021/acs.jmedchem.1c01033 , Abstract

Entries sharing articles BMRB: 1 entries Detail

Related entities 1. PHE-VAL-PRO-TRP-PHE-LYS-LYS-PHE-DLE-GLU-ARG-ILE-LEU-NH2, : 1 : 2 entities Detail

Experiments performed 4 experiments Detail

Chemical shift validation 3 contents Detail