Table 3.
Net MM-GBSA binding free energy decomposition into residues of the receptors. The values are provided in kcal/mol.
| Residue | LIVA-Insulin | Residue | DFGAS-SGLT1 |
|---|---|---|---|
| Gln1004 | -2.54 | Ala62 | -1.51 |
| Gly1005 | -1..85 | Ala63 | 0.47 |
| Ser1006 | 1.58 | Asn64 | 1.47 |
| Phe1007 | -1.64 | Ile65 | 1.02 |
| Lys1085 | -1.36 | Ser66 | -2.48 |
| Ser1086 | -1.00 | Gly68 | -1.35 |
| Asp1083 | -3.45 | Tyr138 | -1.23 |
| His1130 | 0.25 | Tyr176 | -1.00 |
| Asp1132 | -0.89 | Val185 | -1.85 |
| Arg1136 | -1.65 | Asp189 | -2.58 |
| Asn1137 | 0.05 | Tyr263 | -1.55 |
| Met1139 | 1.63 | Asn267 | -1.27 |
| Asp1150 | -2.54 | Gln268 | -1.20 |
| Phe1151 | -1.02 | Tyr269 | -2.04 |
| Gly1152 | -1.50 | Ile270 | -0.87 |
| Met1153 | -2.54 | Thr274 | 0.68 |
| Ser365 | 0.12 | ||
| Ser364 | -1.08 | ||
| Ala367 | -1.36 | ||
| Met369 | -1.54 | ||
| Asn371 | 1.02 |