Effect of the hydrogen bond network in carbonic anhydrase II zinc binding site. A theoretical study

Silvia Álvarez-Santos, Àngels González-Lafont, José M. Lluch

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4 Citations (Scopus)

Abstract

The hydrogen bond network influence on the carbonic anhydrase II (CAII) zinc binding site has been studied theoretically by using the semiempirical AM1 method. To this aim, quantum mechanical reduced models of wild-type CAII and several CAII variants have been constructed. We have shown that, when a direct metal ligand donates a hydrogen bond to an indirect metal ligand, the first-shell residues enhance their electrostatic interaction with the zinc cation. Thus, the hydrogen-bond network is able to modulate the zinc binding affinity and the zinc-water pK(a).
Original languageEnglish
Pages (from-to)1027-1032
JournalCanadian Journal of Chemistry
Volume76
Issue number7
DOIs
Publication statusPublished - 1 Jan 1998

Keywords

  • Carbonic anhydrase II
  • Hydrogen bond network
  • Zn metalloenzyme ligands 2+

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