Binding information for 4h81_ligand_1_1.mol2(FDBF00023)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4h81_ligand_1_1.mol2 | 4h81 | 1 | -7.11 | Cc1ccccc1 | 7 |
Structure and binding mode of 4h81_ligand_1_1.mol2(FDBF00023)
Important binding residues for 4h81_ligand_1_1.mol2(FDBF00023)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4h81 | ILE72 | -0.65 | 0.08 | -0.57 | 0.12 | -0.46 |
| 4h81 | VAL125 | -0.52 | 0.22 | -0.3 | -0.06 | -0.36 |
| 4h81 | LEU128 | -1.68 | -0.47 | -2.15 | 0.21 | -1.94 |
| 4h81 | LEU129 | -1.03 | 0.07 | -0.96 | 0.11 | -0.85 |
| 4h81 | ILE170 | -0.89 | -0.15 | -1.04 | 0.07 | -0.98 |
| 4h81 | ALA174 | -0.31 | 0.03 | -0.28 | -0.02 | -0.31 |
