title: Modeling side-on NO coordination to type 2 copper in nitrite reductase: structures, energetics, and bonding.
abstract: DFT calculations reveal the existence of metastable side-on {CuNO}10 and {CuNO}11 species relevant to the type 2 copper site of nitrite reductase (CuNIR). Side-on NO coordination seems especially favorable in energy terms for the {CuNO}11 species. The {CuNO}11 geometry parameters also seem to be in better agreement with those reported for a crystallographically characterized CuNIR intermediate, relative to the {CuNO}10 parameters.
authors.affiliation: Department of Chemistry, University of Tromsø, N-9037 Tromsø, Norway.
authors.forename: Ingar H
authors.initials: IH
authors.lastname: Wasbotten
authors.forename: Abhik
authors.initials: A
authors.lastname: Ghosh
mesh_terms: D002384:Catalysis; D020134:Catalytic Domain; D003300:Copper / Q000737:chemistry*; D008958:Models, Molecular; D015394:Molecular Structure; D009569:Nitric Oxide / Q000737:chemistry*; D009572:Nitrite Reductases / Q000737:chemistry*; D013816:Thermodynamics
chemical_list: D009569:Nitric Oxide; D003300:Copper; D009572:Nitrite Reductases