title: Crystal structure and molecular dynamics studies of L-amino acid oxidase from Bothrops atrox.
abstract: L-amino acid oxidases (LAAOs) are dimeric flavoproteins that catalyze the deamination of L-amino acid to α-keto acid, producing ammonia and hydrogen peroxide. In this study, we report the crystal structure and molecular dynamics simulations of LAAO from the venom of Bothrops atrox (BatroxLAAO). BatroxLAAO presents several biological and pharmacological properties with promising biomedical applications. BatroxLAAO structure contains the highly conserved structural pattern of LAAOs comprising a FAD-binding domain, substrate-binding domain and helical domain, and a dimeric arrangement that can be stabilized by zinc. Also, molecular dynamics results show an asymmetric behavior, and a direct communication between FAD- and substrate-binding domains of counterpart subunits. These findings shed light on the structural role of dimerization to catalytic mechanism of SV-LAAOs.
authors.affiliation: Laboratório de Cristalografia de Proteínas, Faculdade de Ciências Farmacêuticas de Ribeirão Preto, Universidade de São Paulo, Ribeirão Preto, SP, Brazil.
authors.forename: Patricia R
authors.initials: PR
authors.lastname: Feliciano
authors.affiliation: Laboratório de Cristalografia de Proteínas, Faculdade de Ciências Farmacêuticas de Ribeirão Preto, Universidade de São Paulo, Ribeirão Preto, SP, Brazil.
authors.forename: Joane K
authors.initials: JK
authors.lastname: Rustiguel
authors.affiliation: Laboratório de Cristalografia de Proteínas, Faculdade de Ciências Farmacêuticas de Ribeirão Preto, Universidade de São Paulo, Ribeirão Preto, SP, Brazil.
authors.forename: Ricardo O S
authors.initials: RO
authors.lastname: Soares
authors.affiliation: Departamento de Análises Clínicas, Toxicológicas e Bromatológicas, Faculdade de Ciências Farmacêuticas de Ribeirão Preto, Universidade de São Paulo, Ribeirão Preto, SP, Brazil.
authors.forename: Suely V
authors.initials: SV
authors.lastname: Sampaio
authors.affiliation: Laboratório de Cristalografia de Proteínas, Faculdade de Ciências Farmacêuticas de Ribeirão Preto, Universidade de São Paulo, Ribeirão Preto, SP, Brazil. Electronic address: cristy@fcfrp.usp.br.
authors.forename: M
authors.initials: M
authors.lastname: Cristina Nonato
mesh_terms: D000818:Animals; D017837:Bothrops / Q000378:metabolism*; D006861:Hydrogen Peroxide; D050830:L-Amino Acid Oxidase / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D011487:Protein Conformation; D012910:Snake Venoms / Q000737:chemistry; D013379:Substrate Specificity; D015032:Zinc / Q000378:metabolism
chemical_list: D012910:Snake Venoms; D006861:Hydrogen Peroxide; D050830:L-Amino Acid Oxidase; D015032:Zinc
keywords: Bothrops atrox; Flavoprotein; L-amino acid oxidase; Molecular dynamics simulations; X-ray crystallography