Binding information for 1h00_ligand_3_1.mol2(FDBF02607)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1h00_ligand_3_1.mol2 | 1h00 | 1 | -6.23 | COc1ccc(N)cc1 | 9 |
Structure and binding mode of 1h00_ligand_3_1.mol2(FDBF02607)
Important binding residues for 1h00_ligand_3_1.mol2(FDBF02607)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1h00 | ILE10 | -1.78 | -0.90 | -2.68 | 1.08 | -1.61 |
| 1h00 | HIS84 | -0.81 | 0.29 | -0.52 | 0.01 | -0.51 |
| 1h00 | GLN85 | -0.75 | -0.81 | -1.56 | 0.72 | -0.84 |
| 1h00 | LYS89 | -0.65 | 0.07 | -0.58 | -0.03 | -0.61 |
| 1h00 | LEU134 | -0.51 | 0.09 | -0.42 | -0.07 | -0.49 |
