title: X-ray, NMR and molecular dynamics studies on reduced bovine superoxide dismutase: implications for the mechanism.
abstract: Single crystals of the reduced form of Cu, Zn superoxide dismutase (space group P2(1)2(1)2(1), one dimer per asymmetric unit) have been obtained and their X-ray structure refined at 1.9 A resolution. The structure shows that the imidazolate bridge is maintained in the present crystalline form. It is confirmed that in solution the bridge is broken and the involved histidine is protonated on the side of copper. Based on the NOE constraints, and with the aid of molecular dynamics calculations, a structural model is proposed for the molecule in solution. Both structures are considered significant as far as the enzymatic mechanism is concerned.
authors.affiliation: Department of Chemistry, University of Florence, Italy.
authors.forename: L
authors.initials: L
authors.lastname: Banci
authors.forename: I
authors.initials: I
authors.lastname: Bertini
authors.forename: B
authors.initials: B
authors.lastname: Bruni
authors.forename: P
authors.initials: P
authors.lastname: Carloni
authors.forename: C
authors.initials: C
authors.lastname: Luchinat
authors.forename: S
authors.initials: S
authors.lastname: Mangani
authors.forename: P L
authors.initials: PL
authors.lastname: Orioli
authors.forename: M
authors.initials: M
authors.lastname: Piccioli
authors.forename: W
authors.initials: W
authors.lastname: Rypniewski
authors.forename: W
authors.initials: W
authors.lastname: Ripniewski
authors.forename: K S
authors.initials: KS
authors.lastname: Wilson
mesh_terms: D000818:Animals; D002417:Cattle; D003460:Crystallization; D018360:Crystallography, X-Ray; D006801:Humans; D006863:Hydrogen-Ion Concentration; D046911:Macromolecular Substances; D009682:Magnetic Resonance Spectroscopy; D015394:Molecular Structure; D010084:Oxidation-Reduction; D011994:Recombinant Proteins / Q000737:chemistry; D013482:Superoxide Dismutase / Q000737:chemistry*
chemical_list: D046911:Macromolecular Substances; D011994:Recombinant Proteins; D013482:Superoxide Dismutase