UNSPECIFIED (1996) A density functional study of active site models for xanthine oxidase. INORGANIC CHEMISTRY, 35 (19). pp. 5720-5724. ISSN 0020-1669

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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)(2)X 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.

Item Type:	Journal Article
Subjects:	Q Science > QD Chemistry
Journal or Publication Title:	INORGANIC CHEMISTRY
Publisher:	AMER CHEMICAL SOC
ISSN:	0020-1669
Date:	11 September 1996
Volume:	35
Number:	19
Number of Pages:	5
Page Range:	pp. 5720-5724
Publication Status:	Published
URI:	http://wrap.warwick.ac.uk/id/eprint/18426

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