Molecular Orbital Studies on the Enzymatic Reaction Mechanism of Serine Proteases. : II. Nucleophilic Attack of the O^γ Atom of Ser-195 during the Acylation of α-Chymotrypsin
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概要
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In order to examine the mechanism of nucleophilic attack of the 0' atomof Ser-195 upon the carbonyl carbon of substrates during the acylation of ox-chymotrypsin, the potential energy curves are calculated as functions of therotational angle of the seryl 0' about the C"-C' axis. The CNDO/2 molecularorbital method is used for the calculations. The potential energy curves forsubstrate-free and substrate-binding enzymes have their minima at the samepositions as those found by X-ray crystallographic method. It is shown from thepotential energy curves that the seryl 0' rotates by 120' about the seryl C"-C' axisto form a tetrahedral intermediate. These results support the catalytic mechanismproposed by D. M. Blow et at.
- 社団法人日本物理学会の論文
- 1978-01-15
著者
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YOMOSA Sigeo
Department of Physics, Nagoya University
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Yomosa Sigeo
Department Of Physics Faculty Of Science Nagoya University
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BEPPU Yoshitaka
Department of Physics,Nagoya University
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Beppu Yoshitaka
Department Of Physics Nagoya University
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Beppu Yoshitaka
Department Of Physics Faculty Of Science Nagoya University
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