Fig. 6.

TDDF analysis. (a) A part of molecular structure of COX (PDB: 5X1F) (structure 1). Approximately, a region in a diameter of 8 Å from NO molecule was extracted from COX. A copper ion is surrounded by three histidines, whereas NO binds to an iron ion, which is coupled with porphyrin structure and a histidine. (b) Calculated MOs for complex 1 at B3LYP/6-311G** level and the orbital diagram.