title: Understanding lignin-degrading reactions of ligninolytic enzymes: binding affinity and interactional profile.
abstract: Previous works have demonstrated that ligninolytic enzymes mediated effective degradation of lignin wastes. The degrading ability greatly relied on the interactions of ligninolytic enzymes with lignin. Ligninolytic enzymes mainly contain laccase (Lac), lignin peroxidase (LiP) and manganese peroxidase (MnP). In the present study, the binding modes of lignin to Lac, LiP and MnP were systematically determined, respectively. Robustness of these modes was further verified by molecular dynamics (MD) simulations. Residues GLU460, PRO346 and SER113 in Lac, residues ARG43, ALA180 and ASP183 in LiP and residues ARG42, HIS173 and ARG177 in MnP were most crucial in binding of lignin, respectively. Interactional analyses showed hydrophobic contacts were most abundant, playing an important role in the determination of substrate specificity. This information is an important contribution to the details of enzyme-catalyzed reactions in the process of lignin biodegradation, which can be used as references for designing enzyme mutants with a better lignin-degrading activity.
authors: College of Environmental Science and Engineering, Hunan University, Changsha, China.
authors: Ming
authors: M
authors: Chen
authors: Guangming
authors: G
authors: Zeng
authors: Zhongyang
authors: Z
authors: Tan
authors: Min
authors: M
authors: Jiang
authors: Hui
authors: H
authors: Li
authors: Lifeng
authors: L
authors: Liu
authors: Yi
authors: Y
authors: Zhu
authors: Zhen
authors: Z
authors: Yu
authors: Zhen
authors: Z
authors: Wei
authors: Yuanyuan
authors: Y
authors: Liu
authors: Gengxin
authors: G
authors: Xie
mesh_terms: D042845:Laccase / Q000737:chemistry / Q000378:metabolism; D008031:Lignin / Q000378:metabolism*; D056004:Molecular Dynamics Simulation; D010088:Oxidoreductases / Q000737:chemistry / Q000378:metabolism*; D010544:Peroxidases / Q000737:chemistry / Q000378:metabolism; D020075:Phanerochaete / Q000201:enzymology; D011485:Protein Binding; D011487:Protein Conformation; D055454:Trametes / Q000201:enzymology
chemical_list: D008031:Lignin; D010088:Oxidoreductases; D042845:Laccase; D010544:Peroxidases; C042858:lignin peroxidase; C051129:manganese peroxidase