Binding information for 1a85_ligand_1_9.mol2(FDBF00373)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1a85_ligand_1_9.mol2 | 1a85 | 1 | -6.83 | Cc1cc(ccc1)N | 8 |
Structure and binding mode of 1a85_ligand_1_9.mol2(FDBF00373)
Important binding residues for 1a85_ligand_1_9.mol2(FDBF00373)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1a85 | LEU160 | -0.38 | 0.01 | -0.37 | -0.00 | -0.37 |
| 1a85 | LEU193 | 0.10 | -1.91 | -1.81 | 0.77 | -1.04 |
| 1a85 | VAL194 | -0.91 | -0.18 | -1.09 | 0.17 | -0.91 |
| 1a85 | HIS197 | -2.34 | 1.51 | -0.83 | -0.05 | -0.87 |
| 1a85 | TYR219 | -1.98 | -0.98 | -2.96 | 0.77 | -2.18 |
