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Molecular BioSystems Vol - 12 Issue - 7

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Molecular dynamics simulations provide insights into the substrate specificity of FAOX family members

Content Provider	Royal Society of Chemistry (RSC)
Author	Parisini, Emilio Spero, Ludovica Vedove, Andrea Dalle Redaelli, Alberto Gautieri, Alfonso Rigoldi, Federica
Copyright Year	2016
Abstract	Enzymatic assays based on Fructosyl Amino Acid Oxidases (FAOX) represent a potential, rapid and economical strategy to measure glycated hemoglobin (HbA1c), which is in turn a reliable method to monitor the insurgence and the development of diabetes mellitus. However, the engineering of naturally occurring FAOX to specifically recognize fructosyl-valine (the glycated N-terminal residue of HbA1c) has been hindered by the paucity of information on the tridimensional structures and catalytic residues of the different FAOX that exist in nature, and in general on the molecular mechanisms that regulate specificity in this class of enzymes. In this study, we use molecular dynamics simulations and advanced modeling techniques to investigate five different relevant wild-type FAOX (Amadoriase I, Amadoriase II, PnFPOX, FPOX-E and N1-1-FAOD) in order to elucidate the molecular mechanisms that drive their specificity towards polar and nonpolar substrates. Specifically, we compare these five different FAOX in terms of overall folding, ligand entry tunnels, ligand binding residues and ligand binding energies. Our work will contribute to future enzyme structure modifications aimed at the rational design of novel biosensors for the monitoring of blood glucose levels.
Starting Page	2622
Ending Page	2633
Page Count	12
File Format	HTM / HTML PDF
ISSN	1742206X
Volume Number	12
Issue Number	8
Journal	Molecular BioSystems
DOI	10.1039/c6mb00405a
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	N-terminus Ligand Enzyme Molecular dynamics Glycated hemoglobin Glucose Amadoriase II Diabetes mellitus type 2
Content Type	Text
Resource Type	Article
Subject	Molecular Biology Biotechnology

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