Table 1 Mulliken spin populations for various species during PhuS and HemO catalyzed heme degradation#.
From: Function Coupling Mechanism of PhuS and HemO in Heme Degradation
Fe | \({{\bf{O}}}_{{{\bf{H}}}_{{\bf{2}}}{{\bf{O}}}_{{\bf{2}}}}\) (bound) | \({{\bf{O}}}_{{{\bf{H}}}_{{\bf{2}}}{{\bf{O}}}_{{\bf{2}}}}\) (unbound) | His* | Por* | ||
|---|---|---|---|---|---|---|
PhuS heme hydroxylation | Re | 1.02 | 0.00 | 0.00 | −0.01 | 0.00 |
TS | 0.97 | −0.05 | −0.43 | 0.00 | 0.44 | |
INT | 0.91 | 0.15 | 0.77 | 0.00 | 0.00 | |
HemO heme hydroxylation | Re | 1.05 | −0.01 | 0.00 | −0.03 | −0.01 |
TS | 0.75 | −0.02 | −0.47 | 0.00 | 0.74 | |
INT | 0.93 | −0.06 | −0.83 | 0.00 | 0.00 | |
HemO verdoheme ring-opening | Re | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
TS | −0.46 | −0.02 | 0.43 | 0.00 | 0.04 | |
INT | 0.93 | 0.11 | 0.97 | 0.00 | 0.00 |
