TY - JOUR
T1 - Effect of the hydrogen bond network in carbonic anhydrase II zinc binding site. A theoretical study
AU - Álvarez-Santos, Silvia
AU - González-Lafont, Àngels
AU - Lluch, José M.
PY - 1998/1/1
Y1 - 1998/1/1
N2 - 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).
AB - 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).
KW - Carbonic anhydrase II
KW - Hydrogen bond network
KW - Zn metalloenzyme ligands 2+
UR - https://www.scopus.com/pages/publications/0031770006
U2 - 10.1139/v98-098
DO - 10.1139/v98-098
M3 - Article
SN - 0008-4042
VL - 76
SP - 1027
EP - 1032
JO - Canadian Journal of Chemistry
JF - Canadian Journal of Chemistry
IS - 7
ER -