Molecular evolution of gas cavity in [NiFeSe] hydrogenases resurrected in silico

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Abstract

Oxygen tolerance of selenium-containing [NiFeSe] hydrogenases (Hases) is attributable to the high reducing power of the selenocysteine residue, which sustains the bimetallic Ni–Fe catalytic center in the large subunit. Genes encoding [NiFeSe] Hases are inherited by few sulphate-reducing δ-proteobacteria globally distributed under various anoxic conditions. Ancestral sequences of [NiFeSe] Hases were elucidated and their three-dimensional structures were recreated in silico using homology modelling and molecular dynamic simulation, which suggested that deep gas channels gradually developed in [NiFeSe] Hases under absolute anaerobic conditions, whereas the enzyme remained as a sealed edifice under environmental conditions of a higher oxygen exposure risk. The development of a gas cavity appears to be driven by non-synonymous mutations, which cause subtle conformational changes locally and distantly, even including highly conserved sequence regions.

Journal

  • Scientific reports

    Scientific reports (6), 19742, 2016-01-28

    Nature Publishing Group

Codes

  • NII Article ID (NAID)
    120005723278
  • Text Lang
    ENG
  • Article Type
    journal article
  • ISSN
    2045-2322
  • Data Source
    IR 
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