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Theoretical studies on mechanisms of some Mo enzymes

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Abstract

Modeling of molybdoenzymes began even before the knowledge of the three-dimensional structure of these enzymes. The theoretical and experimental knowledge on these enzymes is vast and newer investigation is regularly pursued to understand the electronic aspect of these proteins using computational means. The present review deals with some unique observation regarding the structure, function and reactivity of some models and native proteins in rationalizing the choice of diverse substrates in seemingly similar enzymes such as Nap (nitrate reductase) and Fdh (formate dehydrogenase) and the dual form of a specific substrate of an enzyme like trimethylamine N-oxide reductase (TAMOR) and providing the electronic reason for the inhibition in the oxypurinol-inhibited xanthine oxidase (XO).

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Acknowledgments

The authors thank all current and former members of their research groups who were involved in this work over the past several years. SS specially thanks the DST, N. Delhi India for a Ramanna Fellowship and BP acknowledges the support of a Senior Research Fellowship from the CSIR, N. Delhi, India. This work has been funded by FEDER/COMPETE and Fundação para a Ciência e a Tecnologia through grant no: IF/01310/2013.

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Authors and Affiliations

  1. REQUIMTE, Departamento de Química, Faculdade de Ciências, Universidade do Porto, Rua do Campo Alegre s/n, 4169-007, Porto, Portugal

    Nuno M. F. S. A. Cerqueira

  2. Department of Chemistry, Indian Institute of Engineering Science and Technology, Shibpur, Botanic Garden, Howrah, 711103, West Bengal, India

    Bholanath Pakhira & Sabyasachi Sarkar

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  1. Nuno M. F. S. A. Cerqueira
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  2. Bholanath Pakhira
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  3. Sabyasachi Sarkar
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Correspondence to Sabyasachi Sarkar.

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Responsible Editors: José Moura and Paul Bernhardt.

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Cerqueira, N.M.F.S.A., Pakhira, B. & Sarkar, S. Theoretical studies on mechanisms of some Mo enzymes. J Biol Inorg Chem 20, 323–335 (2015). https://doi.org/10.1007/s00775-015-1237-7

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