Table 3 Binding energies (Etotal) for the interaction of carboxymethyl cellulose, cellulose, xylan, glucose, maltose, and dextrin with PW2 endoglucanase and the sites of interaction on the enzyme
S. no | Substrate | Etotal of docking (kcal/mol) | Amino acid residues involved in interaction |
|---|---|---|---|
1. | Carboxymethyl cellulose | − 277.10 | Ile 168, Pro 93, Val 69, Ala 96, Try 70, Ile 91, Ile 95, Leu 206, Phe 97, Leu 206, Phe 97, Leu 57, Val 56, Val 72, Val 99 and Ala 53 of chain A |
2. | Cellulose | − 163.43 | Ser 151, Ala 152, Arg 76, Ala 153, Ser 78, Asp 66 and Leu 64 of chain A |
3. | Xylan | − 154.78 | Pro 93, Ile 168, Ala 88, Ile 91, Ala 87, Thr 74, Val 72 of chain A |
4. | Glucose | − 169.25 | Leu 64, Asp 66, Gly 62, Ser 78, Arg 76, Ala 153, Ala 152 of chain A |
5. | Maltose | − 281.72 | Pro 93, Ile 91, Ala96, Ile 168, Val 69, Gly 71, Leu 206, Val 52, Ala 98, Val 99 and Ala 53 of chain A |
6. | Dextrin | − 175.37 | Tyr 70, Leu 57, Ala 53, Gly 71, Val 56, Val 99, Phe 97, Leu 206 of chain A |