Table 2 Binding free energy (kcal/mol) of protein/ligand complexes and amino acids residues interacting with the ligand
Ligand | Binding free energy Tr44175_ligand complex | Amino acids residues interacting with the ligand |
|---|---|---|
Glucose | − 5,5 | Phe54, Tyr174, Gln276, Asp277, Gln298, Asn302 |
Cellobiose | − 6,1 | Phe53, Phe54, Ser57, Ile78, Tyr170, Ala171, Tyr174, Pro280, Gln276, Asp277, Gln298, Asn302 |
Cellotriose | − 7,1 | Phe54, Ser57, Ile78, Leu82, Gln276, Pro280, Gln298, Ser397, Tyr174, Asp277, Ser394, Thr398 |
Cellotetraose | − 7,2 | Phe54, Leu58, Val60, Thr75, Trp76, Ile78, Tyr174, Pro280, Thr281, Ser57, Thr79, Gln276, Asp277, Ser394, Ser397, Thr398 |
Sophorose | − 6,4 | Phe54, Tyr170, Tyr174, Pro280, Ala301, Gln355, Gln276, Asp277, Gln298, Asn302 |