Binding information for 3h0y_ligand_3_19.mol2(FDBF05559)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3h0y_ligand_3_19.mol2 | 3h0y | 0.642857 | -7.33 | Nc1ccc(cc1)NC(=O)c1c(Cl)cccc1 | 17 |
Structure and binding mode of 3h0y_ligand_3_19.mol2(FDBF05559)
Important binding residues for 3h0y_ligand_3_19.mol2(FDBF05559)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3h0y | LEU139 | -0.91 | -0.65 | -1.56 | 1.08 | -0.48 |
| 3h0y | GLY140 | -0.78 | -0.23 | -1.01 | 0.26 | -0.76 |
| 3h0y | VAL147 | -0.66 | -0.16 | -0.82 | -0.10 | -0.92 |
| 3h0y | THR217 | -1.48 | -0.55 | -2.03 | 1.02 | -1.01 |
| 3h0y | TYR219 | -1.20 | -0.15 | -1.35 | 0.66 | -0.69 |
| 3h0y | ARG220 | -0.35 | 0.69 | 0.34 | -0.66 | -0.32 |
| 3h0y | LEU263 | -0.98 | 0.09 | -0.89 | -0.12 | -1.01 |
