The Molecular Orbital Study on the Role of Hydrogen Bonding System in the Active Site of Serine Proteases

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概要

• 論文の詳細を見る

• The active sites of serine proteases include the hydrogen bonds structure composed of serine, histidine, and aspartate. The two reaction mechanisms for the hydrogen bonds structure have been proposed. One is the charge relay system proposed by Blow et al. The other mechanism is the hydrogen bonding system proposed by Wang, and Polgar and Bender. In this system the form of Ser (anion)-His (cation)-Asp (anion) is stabilized with the proton transfer from Ser to His. In order to decide between two mechanisms, LCAO MO SCF ab initio calculations by using a 4-31G basis set were carried out. In the active site of the trypsin with pancreatic trypsin inhibitor (PTI), the potential energy surface of the two proton transfers from Ser to His and from His to Asp is described. The form of Ser (neutral)-His (neutral)-Asp (anion) is most stable. The form of Ser (anion)-His (cation)-Asp (anion) is much more stable than that of Ser (anion)-His (neutral)-Asp-(neutral). Accordingly, the hydrogen bonding system is supported as the catalytic mechanism of serine proteases.

• 社団法人日本薬学会の論文
• 1980-04-25

著者

• 梅山 秀明

  School of Pharmaceutical Sciences, Kitasato University

• 梅山 秀明

  School Of Pharmaceutical Sciences Kitasato University

• 中川 節子

  School of Pharmaceutical Sciences, Kitasato University

• 工藤 貴子

  School of Pharmaceutical Sciences, Kitasato University

• 工藤 貴子

  Faculty Of Pharmaceutical Sciences Chiba University:(present Address)yamanashi Medical University

• 中川 節子

  北里大学薬学部

• 中川 節子

  School Of Pharmaceutical Sciences Kitasato University

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