TABLE 3.

The interacted energies and amino acids at the optimal binding sites of cellohexaose and LGG to CBM1s.

Ligand	Cellohexaose			LGG
Macromolecule	TrCBM	PoCBM	PfCBM	TrCBM	PoCBM	PfCBM
Binding energy	−3.74	−3.89	−4.36	−1.91	−2.93	−1.00
Van der Waals–hydrogen bond–desolvation energy	−8.40	−8.53	−9.01	−6.45	−7.62	−5.67
Electrostatic energy	−0.11	−0.14	−0.12	−0.23	−0.08	−0.10
Interacted amino acids	Gln2 Gln7 Tyr31	Ala3 Gln7 Val11 Tyr32	Gln7 Tyr31 Tyr32	Gln7	Gln7 Thr14	Gln7 Gln34