What is the identity of the metal ions in the active sites of coenzyme b12-dependent diol dehydratase? a computational mutation analysis

Takashi Kamachi, Masanori Takahata, Tetsuo Toraya, Kazunari Yoshizawa

Research output: Contribution to journalArticle

14 Citations (Scopus)

Abstract

What is the identity of the metal ion in the active sites of diol dehydratase? To address this question, we calculated the M-O bond lengths in the active sites using QM/MM calculations (M ) K, Na, Mg, Ca). Our results show that the previous assignment of the metal ion in the substrate-binding site is wrong and that the identity of the metal ion is likely to be Ca2+. This is consistent with accumulated experimental evidence.

Original languageEnglish
Pages (from-to)8435-8438
Number of pages4
JournalJournal of Physical Chemistry B
Volume113
Issue number25
DOIs
Publication statusPublished - Jun 25 2009

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

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