Table 6.
Average of Selected Bond Lengths and Angles of Synthetic and Enzymatic Metal-“Oxy” Species and Structural Parameters for “As-Isolated” CcO X-ray Structures Claimed to Possess Heme-Cu BNCs with a Bridging Peroxo Dianionic Liganda,b
| entry no. | complex | “oxy” species | O–O (Å) | Fe–O (Å) | M2–O (Å) | M1–M2 (Å) | M1–O–O M2–O–O | M1–O–O–M2 |
|---|---|---|---|---|---|---|---|---|
| heme (average of 3) | ES | 1.24 | 1.84 | NA | NA | 132.2° | NA | |
| heme (average of 3) | HP or P | 1.36 | 1.83 | NA | NA | 123.3° | NA | |
| (di)copper (average of 4) | HP or AcP | 1.48 | NA | 1.96 | NA | 122.1° | NA | |
| dicopper (average of 10) | TP | 1.42 | NA | 1.91 | 4.48 | 116.9° | 154.3° | |
| dicopper (average of 5) | CP | 1.43 | NA | 1.94 | 3.57 | 114.7° | 55.4° | |
| dicobalt (average of 14) | TP | 1.40 | NA | 1.90 | 4.47 | 115.3° | 158.1° | |
| dicobalt (average of 14) | CP | 1.42 | NA | 1.86 | 3.40 | 111.7° | 67.9° | |
| heme–Cu (average of 7) | TP | 1.40 | 1.83 | 1.94 | 4.30 | 121.8° | 139.1° | |
| 106.9° | ||||||||
| (42) | bovine CcO (5B1A) | TP842 | 1.55 | 2.32 | 2.16 | 4.83 | 140.8° | 146.7° |
| 90.1° | ||||||||
| (43) | bovine CcO (3WG7) | TP1141 | 1.55 | 2.35 | 2.14 | 4.90 | 149.1° | 141.5° |
| 94.0° | ||||||||
| (44) | ba3 CcO (3S8F) | TP988 | 1.54 | 2.25 | 2.30 | 4.87 | 144.4° | 144.8° |
| 91.7° | ||||||||
| (45) | ba3 CcO (3S8G) | TP911 | 1.52 | 2.39 | 2.25 | 4.92 | 140.6° | 146.6° |
| 89.4° | ||||||||
| (46) | bovine CcO (2ZXW) | TP911 | 1.70 | 2.24 | 2.19 | 4.80 | 153.9° | 141.5° |
| 96.1° | ||||||||
| (47) | bovine CcO (3ABL) | TP911 | 1.70 | 2.24 | 2.17 | 4.87 | 144.1° | 146.9° |
| 90.5° | ||||||||
| (48) | bovine CcO (3ABM) | TP911 | 1.70 | 2.19 | 2.16 | 4.89 | 139.3° | 150.8° |
| 92.2° | ||||||||
| (49) | bovine CcO (2Y69) | TP1142 | 1.11 | 2.24 | 2.49 | 4.89 | 128.7° | 156.8° |
| 91.6° | ||||||||
| (50) | P. denitrificans CcO (3HB3) | TP985 | 1.49 | 1.93 | 1.92 | 4.62 | 108.2° | 175.0° |
| 117.5° | ||||||||
| average CcO valuesc | 1.61d | 2.28 | 2.23 | 4.87 | 142.6° | 147.0° | ||
| 92.0° |
a
Abbreviations used: ES = end-on superoxide; HP = hydroperoxide; P = peroxide; AcP = acylperoxide; TP = trans-peroxide; and CP = cis-peroxide.
b
For the Heme-Cu and CcO entries, M1 = Fe and M2 = Cu.
c
Excluding data from entry 50 (PDB: 3HB3)
d
Excluding data from entry 49 (PDB: 2Y69)