TABLE 2.
Structural and energetic properties of the seven poses for Cyt c-CcO complex
| Pose | Heme c–Τrp-104 distance | ΔΑSΑ (Å2) |
Ε_Rdock | ||||
|---|---|---|---|---|---|---|---|
| Totala | Ib | IIb | IIIb | IV–XIIIb | |||
| Å | kcal/mol | ||||||
| 1 | 15.6 | 1342/1457 | 252 (19) | 197 (15) | 94 (7) | 799 (60) | −33.7 |
| 6 | 11.2 | 1510/1567 | 418 (28) | 333 (22) | 96 (6) | 663 (44) | −7.13 |
| 10 | 11.5 | 1393/1395 | 306 (22) | 305 (22) | 26 (2) | 756 (54) | −23.3 |
| 11 | 17.2 | 1323/1406 | 183 (14) | 189 (14) | 21 (2) | 930 (70) | −24.0 |
| 13 | 5.8 | 1228/1345 | 201 (16) | 401 (33) | 40 (3) | 585 (48) | −22.2 |
| 24 | 13.9 | 1078/1207 | 173 (16) | 405 (38) | 0 (0) | 500 (46) | −9.90 |
| 25 | 20.9 | 1830/2132 | 457 (25) | 310 (17) | 55 (3) | 1007 (55) | −10.3 |
a Total ΔΑSΑ of Cyt c/CcO is shown.
b Contribution of each subunit of CcO to total ΔΑSΑ is given. Percentage (%) is shown in parentheses.