Structure-based computational study of the catalytic and inhibition mechanisms of urease

@article{Musiani2001StructurebasedCS,
  title={Structure-based computational study of the catalytic and inhibition mechanisms of urease},
  author={Francesco Musiani and Elisa Arnofi and Rita Casadio and Stefano Ciurli},
  journal={JBIC Journal of Biological Inorganic Chemistry},
  year={2001},
  volume={6},
  pages={300-314}
}
The viability of different mechanisms of catalysis and inhibition of the nickel-containing enzyme urease was explored using the available high-resolution structures of the enzyme isolated from Bacillus pasteurii in the native form and inhibited with several substrates. The structures and charge distribution of urea, its catalytic transition state, and three enzyme inhibitors were calculated using ab initio and density functional theory methods. The DOCK program suite was employed to determine… CONTINUE READING

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