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Computer modelling of electron paramagnetic resonance-active molybdenum(v) species in xanthine oxidase
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UNSPECIFIED (1997) Computer modelling of electron paramagnetic resonance-active molybdenum(v) species in xanthine oxidase. In: Bioinorganic Chemistry Dalton Discussion Number 2 Meeting, UNIV E ANGLIA, NORWICH, ENGLAND, SEP 02-05, 1997. Published in: JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS (21). pp. 4005-4009. ISSN 0300-9246.
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Abstract
Density Functional Theory calculations have been used to investigate structural models for the 'Very Rapid' and 'Inhibited' EPR signals ascribed to xanthine oxidase Mo-V species. Analysis of the observed hyperfine coupling tensors has suggested close Mo-C contacts in both cases and a side-on interaction between the substrate's carbonyl group and the Mo centre has been proposed. Attempts to confirm this for several model 'Very Rapid' species, based on a previous structure for the active site, either give short Mo-C contacts but too small a spin density on Mo or long Mo-C distances and a more reasonable Mo spin. Either the model system or the interpretation of the experimental data requires revision. In contrast, a good model can be developed for the 'Inhibited' species, which arises during reaction with formaldehyde, which is consistent with the EPR and other experimental data. However, rather than involving side-on co-ordination of the formaldehyde carbonyl group, the 'Inhibited' species forms a C-S bond between the formaldehyde and the sulfide ligand.
Item Type: | Conference Item (UNSPECIFIED) | ||||
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Subjects: | Q Science > QD Chemistry | ||||
Journal or Publication Title: | JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS | ||||
Publisher: | ROYAL SOC CHEMISTRY | ||||
ISSN: | 0300-9246 | ||||
Official Date: | 7 November 1997 | ||||
Dates: |
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Number: | 21 | ||||
Number of Pages: | 5 | ||||
Page Range: | pp. 4005-4009 | ||||
Publication Status: | Published | ||||
Title of Event: | Bioinorganic Chemistry Dalton Discussion Number 2 Meeting | ||||
Location of Event: | UNIV E ANGLIA, NORWICH, ENGLAND | ||||
Date(s) of Event: | SEP 02-05, 1997 |
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