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 |
|---|---|
| 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 |
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All Science Journal Classification (ASJC) codes
- Physical and Theoretical Chemistry
- Surfaces, Coatings and Films
- Materials Chemistry
Cite this
What is the identity of the metal ions in the active sites of coenzyme b12-dependent diol dehydratase? a computational mutation analysis. / Kamachi, Takashi; Takahata, Masanori; Toraya, Tetsuo; Yoshizawa, Kazunari.
In: Journal of Physical Chemistry B, Vol. 113, No. 25, 25.06.2009, p. 8435-8438.Research output: Contribution to journal › Article
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TY - JOUR
T1 - What is the identity of the metal ions in the active sites of coenzyme b12-dependent diol dehydratase? a computational mutation analysis
AU - Kamachi, Takashi
AU - Takahata, Masanori
AU - Toraya, Tetsuo
AU - Yoshizawa, Kazunari
PY - 2009/6/25
Y1 - 2009/6/25
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=67649159281&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=67649159281&partnerID=8YFLogxK
U2 - 10.1021/jp9001737
DO - 10.1021/jp9001737
M3 - Article
C2 - 19338314
AN - SCOPUS:67649159281
VL - 113
SP - 8435
EP - 8438
JO - Journal of Physical Chemistry B
JF - Journal of Physical Chemistry B
SN - 1520-6106
IS - 25
ER -