Table 1. Estimated binding free energies using AutoDock Vena and ROSETTA for the seven tested aaRS-amino acid complexes.
Proteins |
MjAcFRS |
MjIoYRS |
EcPolyRS |
|||||
---|---|---|---|---|---|---|---|---|
Amino acids | AcF | Tyr | IoY | Tyr | IoF | AcF | Tyr | |
Energy Scores | AutoDock Vina (kcal/mol) | −7.09 [1.15]a | −6.15 | −6.85 [1.05]a | −6.54 | −5.95 [1.05]a | −6.56 [1.15]a | −5.68 |
ROSETTA (REU) | −10.72 [1.20]a | −8.94 | −16.12 [1.44]a | −11.21 | −13.22 [1.19]a | −13.27 [1.20]a | −11.08 |
aRatios of the estimated binding free energies for the indicated aaRS-unAA complexes to the binding free energies of the corresponding aaRS-Tyr complexes.