Bioinorganic Chemistry and Applications / 2010 / Article / Tab 3

Research Article

B3LYP Study on Reduction Mechanisms from O 2 to H 2 O at the Catalytic Sites of Fully Reduced and Mixed-Valence Bovine Cytochrome ๐‘ Oxidases

Table 3

Interatomic distances (ร…) of key atoms in the optimized .

IntermediatesFe- -O (W1) -O(W1) -O (W2)Cu-O (W3) -O (W3)

1 2.8502.746
2 1.8791.3013.6522.8712.744
3 1.8911.3072.8012.5612.528
4 1.8561.4492.9532.7432.716
5 1.8661.4652.7912.5812.503
6 1.8871.4792.5282.5582.677
7 1.6582.6312.7582.8072.690
8 1.9411.3283.0732.8912.745
9 1.9181.3362.5932.4812.567
10 1.8271.4433.0902.7452.744
11 1.8441.4532.7262.5322.532
12 1.9081.4842.5062.6502.712
12a 1.8751.4892.4972.6682.708
13 1.6602.6502.8652.9542.722
14 1.6762.6462.8622.9542.7232.0372.601
15 1.8412.5142.7132.9672.7501.9042.804
16 1.9282.7102.7132.7382.7221.9262.510
17 2.0572.5822.6702.7012.6972.0682.742
18 2.7582.6922.042
19 2.8152.7172.227

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 โˆ’CH2OH, respectively.

Article of the Year Award: Outstanding research contributions of 2020, as selected by our Chief Editors. Read the winning articles.