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Biomolecules 2019, 9(3), 117; https://doi.org/10.3390/biom9030117

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

1
Consiglio Nazionale delle Ricerche (CNR), Istituto di Scienze dell’Alimentazione (ISA), 83100 Avellino, Italy
2
CNR, Istituto di Bioscienze e BioRisorse (IBBR), 70126 Bari, Italy
3
Dipartimento di Medicina di Precisione, Università degli Studi della Campania “Luigi Vanvitelli”, 80138 Napoli, Italy
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
5
CNR, IBBR, 80055 Portici, Italy
*
Authors to whom correspondence should be addressed.
Received: 29 December 2018 / Revised: 25 February 2019 / Accepted: 22 March 2019 / Published: 26 March 2019
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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. View Full-Text
Keywords: Citrus spp.; aromatic l-amino acid decarboxylases; tryptophan decarboxylase; function prediction; modeling; docking Citrus spp.; aromatic l-amino acid decarboxylases; tryptophan decarboxylase; function prediction; modeling; docking
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).

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Facchiano, A.; Pignone, D.; Servillo, L.; Castaldo, D.; De Masi, L. Structure and Ligands Interactions of Citrus Tryptophan Decarboxylase by Molecular Modeling and Docking Simulations. Biomolecules 2019, 9, 117.

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