Binding information for 3hb4_ligand_2_1.mol2(FDBF04331)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3hb4_ligand_2_1.mol2 | 3hb4 | 1 | -7.03 | Cc1cc(ccc1)C(=O)N | 10 |
Structure and binding mode of 3hb4_ligand_2_1.mol2(FDBF04331)
Important binding residues for 3hb4_ligand_2_1.mol2(FDBF04331)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3hb4 | LEU96 | -0.41 | 0.07 | -0.34 | -0.06 | -0.40 |
| 3hb4 | TYR155 | -2.25 | -1.07 | -3.32 | 2.32 | -1.00 |
| 3hb4 | PHE192 | -2.06 | -0.48 | -2.54 | 1.00 | -1.55 |
| 3hb4 | MET193 | -1.11 | 0.14 | -0.97 | -0.19 | -1.16 |
| 3hb4 | VAL196 | -0.65 | 0.17 | -0.48 | -0.02 | -0.51 |
