TABLE 5.
Rotation angle θ of the phenol ring in different tyrosine residues in Amphitrite ornata DHP A and DHP B, ranked by the closeness to the target values of 46 and 74°
| θtarget = 46° |
θtarget = 74° |
||||
|---|---|---|---|---|---|
| Tyrosinea | θ ° | |θ − θtarget|° | Tyrosine | θ ° | |θ − θtarget|° |
| DHP A, PDB ID 1EW6 (73) | |||||
| B Tyr-28 | 44.945 | 1.1 | B Tyr-107 | 65.66 | 8.3 |
| B Tyr-34 | 47.08 | 1.1 | A Tyr-107 | 62.15 | 11.9 |
| A Tyr-34 | 41.42 | 4.6 | B Tyr-34 | 47.08 | 26.9 |
| A Tyr-28 | 41.24 | 4.8 | B Tyr-28 | 44.945 | 29.1 |
| A Tyr-16 | 36.155 | 9.8 | A Tyr-34 | 41.42 | 32.6 |
| A Tyr-107 | 62.15 | 16.2 | A Tyr-28 | 41.24 | 32.8 |
| B Tyr-16 | 28.415 | 17.6 | A Tyr-16 | 36.155 | 37.8 |
| B Tyr-107 | 65.66 | 19.7 | B Tyr-16 | 28.415 | 45.6 |
| A Tyr-38 | −16.515 | 62.5 | A Tyr-38 | −16.515 | 90.5 |
| B Tyr-38 | −16.935 | 62.9 | B Tyr-38 | −16.935 | 90.9 |
| DHP B, PDB ID 3IXF (14) | |||||
| A Tyr-28 | 43.695 | 2.3 | A Tyr-107 | 55.945 | 18.1 |
| B Tyr-28 | 48.745 | 2.7 | B Tyr-107 | 55.275 | 18.7 |
| A Tyr-16 | 36.88 | 9.1 | B Tyr-28 | 48.745 | 25.3 |
| B Tyr-107 | 55.275 | 9.3 | A Tyr-28 | 43.695 | 30.3 |
| A Tyr-107 | 55.945 | 9.9 | A Tyr-16 | 36.88 | 37.1 |
| B Tyr-16 | 28.305 | 17.7 | B Tyr-16 | 28.305 | 45.7 |
| A Tyr-38 | −16.8 | 62.8 | A Tyr-38 | −16.8 | 90.8 |
| B Tyr-38 | −20.995 | 67.0 | B Tyr-38 | −20.995 | 95.0 |
a A and B indicate the chain ID of the two monomers of the protein in the asymmetric unit. The entries in bold are for the tyrosines that are most likely to host the radical (at the top of the table). Note that Tyr-34 cannot be the site responsible for the simulated spectrum as the same spectrum was observed in both DHP B, lacking Tyr-34 naturally, and in the DHP A mutant in which Tyr-34 is replaced (Fig. 7B).