Binding information for 4h85_ligand_1_1.mol2(FDBF00012)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4h85_ligand_1_1.mol2 | 4h85 | 1 | -6.39 | CC(C)C | 4 |
Structure and binding mode of 4h85_ligand_1_1.mol2(FDBF00012)
Important binding residues for 4h85_ligand_1_1.mol2(FDBF00012)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4h85 | ALA102 | -0.30 | 0.01 | -0.29 | -0.03 | -0.32 |
| 4h85 | LEU128 | -1.13 | 0.01 | -1.12 | 0.11 | -1.00 |
| 4h85 | LEU129 | -0.95 | -0.01 | -0.96 | 0.03 | -0.92 |
| 4h85 | HIS132 | -1.25 | -0.00 | -1.25 | 0.63 | -0.63 |
| 4h85 | ILE170 | -0.74 | -0.01 | -0.75 | 0.04 | -0.71 |
