Modeling Based Structural Insights into Biodegradation of the Herbicide Diuron by Laccase-1 from Ceriporiopsis subvermispora

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Title	Modeling Based Structural Insights into Biodegradation of the Herbicide Diuron by Laccase-1 from Ceriporiopsis subvermispora
Authors	Ana Carolina Vieira¹, Cidnei Marschalk², Débora Carina Biavatti², Carla Andréia Lorscheider¹, Rosane Marina Peralta² & Flavio Augusto Vicente Seixas²*
Affiliation	¹Departamento de Ciências Biológicas, Universidade Estadual do Paraná, UNESPAR, campus de União da Vitória; Praça Coronel Amazonas, s/n, União da Vitória, Paraná, Brazil, 84600-000, ²Departamento de Bioquímica, Universidade Estadual de Maringá, UEM, Av. Colombo, 5.790, Bloco I89, Maringá, Paraná, Brazil, 87020-900
Email	favseixas@uem.br; *Corresponding author
Article Type	Hypothesis
Date	Received March 27, 2015; Accepted April 29, 2015; Published May 28, 2015
Abstract	The herbicide diuron (3-(3,4-dichlorophenyl)-1,1-dimethylurea) is used in many agricultural crops and non-crop areas worldwide, leading to the pollution of the aquatic environment by soil leaching. White rot fungi and its lignin modifying enzymes, peroxidases and laccases, are responsible for its degradation. Therefore, it is of interest to explore the potential use of Ceriporiopsis subvermispora laccase (CersuLac1) in the biotransformation of this herbicide by using its enzyme laccase. However, the structure of laccase from Ceriporiopsis subvermispora is still unknown. Hence, a model of laccase was constructed using homology modeling. The model was further used to dock p-methylbenzoate in the presence of four copper ions to analyze molecular basis of its binding and interaction. The ligand-protein interaction is stereo-chemically favorable in nature. The presence of the single protonated Lys457 was necessary for catalysis, being coordinated by a cupper ion. The best pose of diuron on CersuLac1 has a theoretical Ki of 2.91 mM. This is comparable to the KM values for laccases from other organisms with similar compounds. Thus, we document the insights for the potential use of laccase from Ceriporiopsis subvermispora in the biotransfrormation of diuron.
Keywords	laccase-1, Ceriporiopsis subvermispora, molecular docking, bioremediation, diuron.
Citation	Vieira et al. Bioinformation 11(5): 224-228 (2015)
Edited by	P Kangueane
ISSN	0973-2063
Publisher	Biomedical Informatics
License	This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.