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Theoretical investigation on binding process of allophanate to allophanate hydrolase

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Abstract

Several molecular simulation methods were integrated to investigate the detailed binding process of allophanate to allophanate hydrolase and predict their stable complex structure. The optimal enzyme-substrate complex conformation demonstrates that along with Arg307 and Tyr299, Gly124 is also one of the key anchor residues in the stable complex. The energetic calculation suggests the existence of an intermediate state in the enzyme-substrate binding process. The further atomic-level investigation illuminates that Tyr299, Arg307 and Ser172 can stabilize the substrate in the intermediate state. By this token, the residues Arg307 and Tyr299 function in both binding process and getting stable state.

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Authors and Affiliations

  1. College of Wildlife Resource, Northeast Forestry University, Harbin, 150040, P. R. China

    Zidong Zhang & Jianzhang Ma

  2. International Joint Research Laboratory of Nano-micro Architecture Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun, 130021, P. R. China

    Zidong Zhang, Jilong Zhang, Qingchuan Zheng, Chuipeng Kong & Hongxing Zhang

  3. Key Laboratory for Molecular Enzymology and Engineering, Ministry of Education, Jilin University, Changchun, 130012, P. R. China

    Zhengqiang Li

Authors
  1. Zidong Zhang
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  2. Jilong Zhang
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  3. Qingchuan Zheng
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  4. Chuipeng Kong
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  5. Zhengqiang Li
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  6. Hongxing Zhang
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  7. Jianzhang Ma
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Correspondence to Jilong Zhang or Jianzhang Ma.

Additional information

Supported by the International Postdoctoral Exchange Fellowship Program(No.20130037), the China Postdoctoral Science Foundation(Nos.2013T60320, 2013M541289), and the National Natural Science Foundation of China(Nos.21203072, 21303068).

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Zhang, Z., Zhang, J., Zheng, Q. et al. Theoretical investigation on binding process of allophanate to allophanate hydrolase. Chem. Res. Chin. Univ. 31, 1023–1028 (2015). https://doi.org/10.1007/s40242-015-5108-0

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  • DOI: https://doi.org/10.1007/s40242-015-5108-0

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