Theoretical Study of the Iron Sulfur Cluster-free Hydrogenase (Hmd): What is the Active Center of Hmd?

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  • Naoki Nakatani
    Department of Molecular Engineering, Graduate School of Engineering, Kyoto University
  • Yoshihide Nakao
    Department of Molecular Engineering, Graduate School of Engineering, Kyoto University
  • Hirofumi Sato
    Department of Molecular Engineering, Graduate School of Engineering, Kyoto University
  • Shigeyoshi Sakaki
    Department of Molecular Engineering, Graduate School of Engineering, Kyoto University

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Abstract

<jats:title>Abstract</jats:title> <jats:p>The DFT computational geometry and CO stretching frequency of the active center of iron sulfur cluster free hydrogenase (Hmd) indicate that the active site contains low-spin Fe(II) center coordinated with two COs, cysteine, either acylpyridone and water or acylpyridinol and hydroxide.</jats:p>

Journal

  • Chemistry Letters

    Chemistry Letters 38 (10), 958-959, 2009-09-05

    Oxford University Press (OUP)

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