B3LYP Study on Reduction Mechanisms from to at the Catalytic Sites of Fully Reduced and Mixed-Valence Bovine Cytochrome Oxidases
Table 3
Interatomic distances (Γ ) of key atoms in the optimized .
Intermediates
Fe-
-O (W1)
-O(W1)
-O (W2)
Cu-O (W3)
-O (W3)
1
2.850
2.746
2
1.879
1.301
3.652
2.871
2.744
3
1.891
1.307
2.801
2.561
2.528
4
1.856
1.449
2.953
2.743
2.716
5
1.866
1.465
2.791
2.581
2.503
6
1.887
1.479
2.528
2.558
2.677
7
1.658
2.631
2.758
2.807
2.690
8
1.941
1.328
3.073
2.891
2.745
9
1.918
1.336
2.593
2.481
2.567
10
1.827
1.443
3.090
2.745
2.744
11
1.844
1.453
2.726
2.532
2.532
12
1.908
1.484
2.506
2.650
2.712
12a
1.875
1.489
2.497
2.668
2.708
13
1.660
2.650
2.865
2.954
2.722
14
1.676
2.646
2.862
2.954
2.723
2.037
2.601
15
1.841
2.514
2.713
2.967
2.750
1.904
2.804
16
1.928
2.710
2.713
2.738
2.722
1.926
2.510
17
2.057
2.582
2.670
2.701
2.697
2.068
2.742
18
2.758
2.692
2.042
19
2.815
2.717
2.227
Oxygen symbols, , , Oc, and , are shown in Figure 2. and are oxygen atoms to be reduced to 2H2O, , and are oxygen atoms of phenol (Tyr244) and βCH2OH, respectively.
