Structural Changes of the Trinuclear Copper Center in Bilirubin Oxidase upon Reduction

Structural Changes of the Trinuclear Copper Center in Bilirubin Oxidase upon Reduction

Geometric and electronic structure changes in the copper (Cu) centers in bilirubin oxidase (BOD) upon a four-electron reduction were investigated by quantum mechanics/molecular mechanics (QM/MM) calculations. For the QM region, the unrestricted density functional theory (UDFT) method was adopted for...

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Bibliographic Details
Main Authors: Takaki Tokiwa, Mitsuo Shoji, Vladimir Sladek, Naoki Shibata, Yoshiki Higuchi, Kunishige Kataoka, Takeshi Sakurai, Yasuteru Shigeta, Fuminori Misaizu
Format: Article
Language:English
Published: MDPI AG 2018-12-01
Series:Molecules
Subjects:
catalytic intermediate
protonation
Cu oxidation state
X-ray reduction
SONO
molecular orbital analysis
Online Access:http://www.mdpi.com/1420-3049/24/1/76

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