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Biomolecules. 2019 Mar 26;9(3). pii: E117. doi: 10.3390/biom9030117.

Structure and Ligands Interactions of Citrus Tryptophan Decarboxylase by Molecular Modeling and Docking Simulations.

Author information

1
Consiglio Nazionale delle Ricerche (CNR), Istituto di Scienze dell'Alimentazione (ISA), 83100 Avellino, Italy. angelo.facchiano@isa.cnr.it.
2
CNR, Istituto di Bioscienze e BioRisorse (IBBR), 70126 Bari, Italy. domenico.pignone@ibbr.cnr.it.
3
Dipartimento di Medicina di Precisione, Università degli Studi della Campania "Luigi Vanvitelli", 80138 Napoli, Italy. luigi.servillo@unicampania.it.
4
Stazione Sperimentale per le Industrie delle Essenze e dei Derivati dagli Agrumi (SSEA), Azienda Speciale della Camera di Commercio di Reggio Calabria, 89125 Reggio Calabria, Italy. dcastaldo@ssea.it.
5
CNR, IBBR, 80055 Portici, Italy. luigi.demasi@ibbr.cnr.it.

Abstract

In a previous work, we in silico annotated protein sequences of Citrus genus plants as putative tryptophan decarboxylase (pTDC). Here, we investigated the structural properties of Citrus pTDCs by using the TDC sequence of Catharanthus roseus as an experimentally annotated reference to carry out comparative modeling and substrate docking analyses. The functional annotation as TDC was verified by combining 3D molecular modeling and docking simulations, evidencing the peculiarities and the structural similarities with C. roseus TDC. Docking with l-tryptophan as a ligand showed specificity of pTDC for this substrate. These combined results confirm our previous in silico annotation of the examined protein sequences of Citrus as TDC and provide support for TDC activity in this plant genus.

KEYWORDS:

Citrus spp.; aromatic l-amino acid decarboxylases; docking; function prediction; modeling; tryptophan decarboxylase

PMID:
30917613
PMCID:
PMC6468663
DOI:
10.3390/biom9030117
[Indexed for MEDLINE]
Free PMC Article

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