Interaction Between 1,2,3-Trichloropropane and Haloalkane Dehalogenase LinB |
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| Authors: | ZHAO Yong-shan ZHENG Qing-chuan ZHANG Hong-xing CHU Hui-ying SUN Chia-chung |
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| Affiliation: | State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130021, P. R. China |
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| Abstract: | The haloalkane dehalogenase LinB from Sphingomonas paucimobills UT26 was found to transform the 1,2,3-trichloropropane(TCP) into inorganic halide ions and 2,3-dichloro-1-propanol although the catalytic activity is very low(Kcat=0.005 s-1).In this study,molecular dynamics simulation and docking studies were performed to investigate the binding of TCP to LinB.The docking results indicate that LinB does not restrict TCP to be bound productively in the active site and the water-mediated inhibition occurs in the... |
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| Keywords: | Haloalkane dehalogenase 1,2,3-Trichloropropane Docking Molecular dynamics simulation |
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