Binding information for 4l70_ligand_4_6.mol2(FDBF00186)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4l70_ligand_4_6.mol2 | 4l70 | 1 | -6.67 | CCC(=O)NCc1ccccc1 | 12 |
Structure and binding mode of 4l70_ligand_4_6.mol2(FDBF00186)
Important binding residues for 4l70_ligand_4_6.mol2(FDBF00186)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4l70 | LEU287 | -1.74 | -0.47 | -2.21 | 0.25 | -1.96 |
| 4l70 | VAL288 | -0.86 | 0.07 | -0.79 | 0.06 | -0.73 |
| 4l70 | THR386 | -0.96 | -1.91 | -2.87 | 1.16 | -1.71 |
| 4l70 | ARG400 | -0.53 | -0.40 | -0.93 | 0.15 | -0.78 |
| 4l70 | MET402 | -0.58 | -0.86 | -1.44 | 1.03 | -0.41 |
| 4l70 | TYR425 | -0.81 | 0.44 | -0.37 | -0.30 | -0.68 |
