Lead substitution in synaptotagmin: a case study.
Quantum chemistry computations have been used to investigate the possibility of a Pb(2+)/Ca(2+) substitution in the three calcium sites of the synaptotagmin enzyme. Provided explicit cation solvation is taken into account, it is shown that the substitution is energetically feasible and induces a strong reorganization of the Ca(2+)-coordinating sites, which may preclude the enzyme for any efficient role when lead poisoning occurs.
van Severen
M-C
MC
UMR 7616, Laboratoire de Chimie Théorique, UPMC Université Paris 06, case courrier 137, 4 place Jussieu F-75005, Paris, France.
Piquemal
J-P
JP
Parisel
O
O
D001665:Binding Sites; D007854:Lead / Q000737:chemistry*; D017434:Protein Structure, Tertiary; D011789:Quantum Theory; D050857:Synaptotagmins / Q000737:chemistry*
D050857:Synaptotagmins; D007854:Lead