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. Author manuscript; available in PMC: 2008 Sep 10.

Published in final edited form as: J Phys Chem B. 2006 Nov 16;110(45):22861–22871. doi: 10.1021/jp061653q

Amino acid residues (yellow), P₄₅₀ heme (pink) and solvent (red) configuration around neutral BH₄ bound to chain A (top) and chain B (bottom) of iNOSoxy dimer. The water (TIP4P) box containing a iNOSoxy dimer (OPLS) was energy minimized using Gromacs program. There are nine H-bonds (black dashed lines) between BH₄ (chain A) and amino acid residues, heme and water within 0.2 nm, and seven H-bonds for BH₄ bound to chain B.

Amino acid residues (yellow), P₄₅₀ heme (pink) and solvent (red) configuration around neutral BH₄ bound to chain A (top) and chain B (bottom) of iNOSoxy dimer. The water (TIP4P) box containing a iNOSoxy dimer (OPLS) was energy minimized using Gromacs program. There are nine H-bonds (black dashed lines) between BH₄ (chain A) and amino acid residues, heme and water within 0.2 nm, and seven H-bonds for BH₄ bound to chain B.