Table 4. Estimated inhibition constants, free energy of binding, H-bond interactions and hydrophobic interactions between amoxicillin and blaA variants of Y. enterocolitica biotype 1A.

blaA variant	Estimated Inhibition Constant, Ki	Free Energy of Binding (kcal/mol)	Interacting Residues
blaA1	57.12 uM	−5.79	Hbonds	75S, 135S, 137N, 175N, 242S
			Hydrophobic interactions	78K, 109S, 110Y, 171E, 172P, 221T, 243G, 244D, 279R
blaA2	14.30 uM	−6.61	Hbonds	75S, 78K, 135S, 221T, 242S, 279R
			Hydrophobic interactions	74C, 109S, 110Y, 137N, 171E, 172P, 175N, 240T, 241G
blaA3	4.31 uM	−7.32	Hbonds	75S, 109S, 135S, 137N, 171, 242, 279
			Hydrophobic interactions	78K, 110Y, 134Y, 175N, 221T, 240T
blaA4	21.79 uM	−6.36	Hbonds	135S, 137N, 175N, 240T, 242S
			Hydrophobic interactions	75S, 78K, 109S, 110Y, 171E, 221T, 241G, 243G
blaA5	116.57 uM	−5.37	Hbonds	75S, 109S, 135S, 137N, 175N, 242S
			Hydrophobic interactions	78K, 110Y, 171E, 172P, 221T, 243G
blaA6	15.17 uM	−6.57	Hbonds	75S, 135S, 137N, 171H, 242S, 279H
			Hydrophobic interactions	78K, 110Y, 175N, 221T, 240T