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Reaction mechanism of isoflavone O-methyltransferase: A theoretical investigation

► Methyl-transfer mechanism catalyzed by IOMT was investigated by density functional method. ► Catalytic roles of some residues in the active site were studied by several quantum chemical models. ► Calculated activation barrier is in good agreement with the experimental data. The methyl-transfer rea... Full description

Journal Title: Chemical Physics Letters 07 January 2011, Vol.501(4-6), pp.502-507
Main Author: Cui, Feng-Chao
Other Authors: Pan, Xiao-Liang , Liu, Jing-Yao
Format: Electronic Article Electronic Article
Language: English
Subjects:
ID: ISSN: 0009-2614 ; E-ISSN: 1873-4448 ; DOI: 10.1016/j.cplett.2010.11.045
Link: https://www.sciencedirect.com/science/article/pii/S0009261410015241
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recordid: elsevier_sdoi_10_1016_j_cplett_2010_11_045
title: Reaction mechanism of isoflavone O-methyltransferase: A theoretical investigation
format: Article
creator:
  • Cui, Feng-Chao
  • Pan, Xiao-Liang
  • Liu, Jing-Yao
subjects:
  • Chemistry
ispartof: Chemical Physics Letters, 07 January 2011, Vol.501(4-6), pp.502-507
description: ► Methyl-transfer mechanism catalyzed by IOMT was investigated by density functional method. ► Catalytic roles of some residues in the active site were studied by several quantum chemical models. ► Calculated activation barrier is in good agreement with the experimental data. The methyl-transfer reaction mechanism catalyzed by Isoflavone -methyl-transferase (IOMT) and the roles of several residues around the active site are investigated by employing density functional method. The calculations confirm that the proton transfer from daidzein to His257 occurs barrierlessly, and the methyl group is transferred from S-adenosyl- -methionine (SAM) to phenolate ion in a single step with a barrier of 17.0 kcal/mol, consistent with experimental value. Glu318 and Asp288 play important roles in lowering the reaction barrier.
language: eng
source:
identifier: ISSN: 0009-2614 ; E-ISSN: 1873-4448 ; DOI: 10.1016/j.cplett.2010.11.045
fulltext: fulltext
issn:
  • 0009-2614
  • 00092614
  • 1873-4448
  • 18734448
url: Link


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description► Methyl-transfer mechanism catalyzed by IOMT was investigated by density functional method. ► Catalytic roles of some residues in the active site were studied by several quantum chemical models. ► Calculated activation barrier is in good agreement with the experimental data. The methyl-transfer reaction mechanism catalyzed by Isoflavone -methyl-transferase (IOMT) and the roles of several residues around the active site are investigated by employing density functional method. The calculations confirm that the proton transfer from daidzein to His257 occurs barrierlessly, and the methyl group is transferred from S-adenosyl- -methionine (SAM) to phenolate ion in a single step with a barrier of 17.0 kcal/mol, consistent with experimental value. Glu318 and Asp288 play important roles in lowering the reaction barrier.
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