title: Lead substitution in synaptotagmin: a case study.
abstract: 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.
authors.affiliation: UMR 7616, Laboratoire de Chimie Théorique, UPMC Université Paris 06, case courrier 137, 4 place Jussieu F-75005, Paris, France.
authors.forename: M-C
authors.initials: MC
authors.lastname: van Severen
authors.forename: J-P
authors.initials: JP
authors.lastname: Piquemal
authors.forename: O
authors.initials: O
authors.lastname: Parisel
mesh_terms: D001665:Binding Sites; D007854:Lead / Q000737:chemistry*; D017434:Protein Structure, Tertiary; D011789:Quantum Theory; D050857:Synaptotagmins / Q000737:chemistry*
chemical_list: D050857:Synaptotagmins; D007854:Lead