Table 1.
Relative contributions of multiple poses to predicted affinity.
| Complex | Poses | DBF | EE |
|---|---|---|---|
| Spatial fit scoring | |||
| AcrB/minocycline | 36 | 5 ± 2 | 2.5 ± 0.8 |
| AcrB/acridine orange | 68 | 14 ± 4 | 6.9 ± 1.2 |
| AcrB/skatole | 1494 | 57 ± 31 | 9.7 ± 5.7 |
| AcrB/toluene | 2429 | 661 ± 139 | 53.7 ± 10.1 |
| OSBP/cholesterol | 10 | 1.3 ± 0.3 | 1.1 ± 0.2 |
| Cinnamomin/ergosterol | 7 | 2.2 ± 1.1 | 1.7 ± 0.4 |
| HSA/diazepam | 5050 | 2298 ± 1703 | 435 ± 333 |
| HSA/halothane | 6897 | 4319 ± 1626 | 1630 ± 695 |
| BAR/carazolol | 3 | 1.8 ± 0.9 | 1.5 ± 0.4 |
| Empirical scoring | |||
| AcrB/minocycline | 52 | 8.5 ± 2.0 | 4.1 ± 1.7 |
| AcrB/acridine orange | 81 | 5.7 ± 3.1 | 3.3 ± 2.3 |
| AcrB/toluene | 1965 | 726 ± 67 | 107 ± 10 |
| AcrB/skatole | 1637 | 526 ± 58 | 76 ± 9 |
Abreviations: OSBP, oxysterol binding protein; HSA, human serum albumin; BAR, beta-adrenergic receptor.
“Poses”, refers to number of possible (P > 0) poses in binding region analyzed.
Analyses performed in triplicate with runs of 100,000 MCMC steps.