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Article

QM/MM studies of xanthine oxidase: variations of cofactor, substrate, and active-site Glu802.

The journal of physical chemistry. B - 28 Jan 2010

Metz Sebastian, Thiel Walter

Abstract excerpt

In continuation of our previous QM/MM study on the reductive half-reaction of wild-type xanthine oxidase, we consider the effects of variations in the cofactor, the substrate, and the active-site Glu802 residue on the reaction mechanism. Replacement of the sulfido ligand in the natural cofactor by an oxo ligand leads to a substantial increase in the computed barriers, consistent with the experimentally observed...

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Identifiers

PMID: 20050623
DOI: 10.1021/jp909999s

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PubMed metadata and Literature Corpus relationships. Corpus snapshot updated 7 Sept 2026. Manifest publication-graph-cohort-2026-09-08.1.

Source receipt: pubmed, retrieved 7 Sept 2026.

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