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• W2039148001 abstract "The suggestion that hydroxide is coordinated to the oxidised molybdenum site in xanthine oxidase (XnO) is tested theoretically by computing the structures of a range of four-, five-, and six-coordinate active site models. The local density approximation of density functional theory has been used with the two experimentally verified singly bonded sulfur ligands modeled by both dithiolene, [SRCCRS]2- (R = H and CH3), and thiolate, [CH3S]- groups. Both ligand types give virtually identical results for analogous species. Based on a comparison of the computed M−L distances and those reported in recent EXAFS studies, it is concluded that both four- and six-coordination are unlikely since the optimized Mo−S contacts are too short or too long respectively. Of the five-coordinate MoOS(SR)2X models, the ones with X = [OH]- give computed M−L bond lengths in excellent agreement with the reported EXAFS data while X = H2O, NH3, [CH3S]-, and O2- give relatively poor agreement. The theoretical results imply that the active site represents a stable, preferred geometry rather than some imposed entatic state." @default.
• W2039148001 created "2016-06-24" @default.
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• W2039148001 creator A5018390138 @default.
• W2039148001 date "1996-01-01" @default.
• W2039148001 modified "2023-09-23" @default.
• W2039148001 title "A Density Functional Study of Active Site Models for Xanthine Oxidase" @default.
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• W2039148001 doi "https://doi.org/10.1021/ic960135z" @default.
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