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 language | English |
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Pages (from-to) | 8435-8438 |
Number of pages | 4 |
Journal | Journal of Physical Chemistry B |
Volume | 113 |
Issue number | 25 |
DOIs | |
Publication status | Published - Jun 25 2009 |
All Science Journal Classification (ASJC) codes
- Physical and Theoretical Chemistry
- Surfaces, Coatings and Films
- Materials Chemistry