Computational study on the roles of amino acid residues in the active site formation mechanism of blue-light photoreceptors

• 安藤, 耕司

• Kitoh-Nishioka, Hirotaka

• Ando, Koji

• Yamato, Takahisa

抄録

To examine the functional roles of the active site methionine (M-site) and glutamic acid (E-site) residues of blue-light photoreceptors, we performed in silico mutation at the M-site in a systematic manner and focused on the hydrogen bonding between the E-site and the substrate: the cyclobutane–pyrimidine dimer (CPD). Fragment molecular orbital calculations with electron correlations demonstrated that substitution of the M-site methionine with either alanine or glutamine always destabilizes the interaction energy between the E-site and the CPD by more than 12.0 kcal/mol, indicating that the methionine and glutamic acid residues cooperatively facilitate the enzymatic reaction in the active site.

収録刊行物

• Chemical Physics Letters

  Chemical Physics Letters 633 247-251, 2015-07-16

  Elsevier BV

詳細情報

• CRID: 1050564285791777792
• NII論文ID: 120005853265
• ISSN: 00092614
• HANDLE: 2433/217083
• 本文言語コード: en
• 資料種別: journal article
• データソース種別:
  • IRDB
  • CiNii Articles