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.