title: What is the identity of the metal ions in the active sites of coenzyme B12-dependent diol dehydratase? A computational mutation analysis.
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.
authors.forename: Takashi
authors.initials: T
authors.lastname: Kamachi
authors.forename: Masanori
authors.initials: M
authors.lastname: Takahata
authors.forename: Tetsuo
authors.initials: T
authors.lastname: Toraya
authors.forename: Kazunari
authors.initials: K
authors.lastname: Yoshizawa