Table 6. Thiolate Tetrahedral Angles (degrees)a Observed in P450s in Which the Second Lone Pair Forms an H-Bond.
| P450 (PDB entry) | Fe–S–Cβ | Fe–S–H (second lone pair) | Fe–S–H (Gly NH2) | Cβ–S–H (second lone pair) | H (second lone pair)–S–H (Gly NH2) | Cβ–S–H (Gly NH2) |
|---|---|---|---|---|---|---|
| 2B4 F429H/4CPI | 103.04 | 95.62 | 96.12 | 78.25 | 158.75 | 116.02 |
| 102-BM3 F393A (1P0V) | 104.63 | 128.69 | 108.97 | 84.45 | 114.97 | 109.85 |
| 104.86b | 115.46b | 106.41b | 82.91b | 131.38b | 109.74b | |
| 152A1 BSβ (1IZO) | 106.46 | 91.80 | 117.28 | 94.50 | 134.55 | 108.06 |
| 152B1 SPα (3AWM) | 107.00 | 96.36 | 117.41 | 95.56 | 126.69 | 110.54 |
| NOS (1NSE) | 110.34 | 96.75 | 110.76 | 121.07 | 109.95 | 107.50 |
a
Angles involving the second lone pair are shown in bold.
b
Angle from the second molecule in the asymmetric unit, demonstrating range of angles in a protein. Hydrogens were generated in COOT.