Binding information for 3egt_ligand_5_456.mol2(FDBF01785)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3egt_ligand_5_456.mol2 | 3egt | 1 | -6.23 | C(CCCO)C | 6 |
Structure and binding mode of 3egt_ligand_5_456.mol2(FDBF01785)
Important binding residues for 3egt_ligand_5_456.mol2(FDBF01785)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3egt | TYR99 | -1.80 | 0.25 | -1.55 | -0.06 | -1.61 |
| 3egt | GLU102 | -0.40 | 0.34 | -0.06 | -0.33 | -0.38 |
| 3egt | ASP103 | -0.57 | 1.52 | 0.95 | -1.69 | -0.73 |
| 3egt | THR168 | -0.70 | -0.02 | -0.72 | 0.01 | -0.71 |
| 3egt | ALA169 | -0.81 | -0.00 | -0.81 | -0.01 | -0.82 |
| 3egt | GLN172 | -1.84 | -0.45 | -2.29 | 1.09 | -1.19 |
| 3egt | LEU134 | -0.35 | 0.00 | -0.35 | -0.06 | -0.40 |
