Binding information for 4f4p_ligand_2_5.mol2(FDBF03733)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4f4p_ligand_2_5.mol2 | 4f4p | 0.505618 | -7.17 | Nc1nc(c2ccccc2)ccc1 | 13 |
Structure and binding mode of 4f4p_ligand_2_5.mol2(FDBF03733)
Important binding residues for 4f4p_ligand_2_5.mol2(FDBF03733)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4f4p | LEU377 | -2.19 | -0.80 | -2.99 | 1.03 | -1.96 |
| 4f4p | GLY378 | -0.53 | 0.16 | -0.37 | -0.15 | -0.52 |
| 4f4p | VAL385 | -0.86 | -0.26 | -1.12 | -0.03 | -1.15 |
| 4f4p | MET450 | -0.69 | -0.52 | -1.21 | 0.19 | -1.02 |
| 4f4p | LEU453 | -0.34 | -0.11 | -0.45 | 0.12 | -0.34 |
| 4f4p | GLY454 | -1.01 | -0.87 | -1.88 | 0.71 | -1.16 |
| 4f4p | PRO455 | -1.65 | -0.37 | -2.02 | 0.47 | -1.55 |
| 4f4p | LEU501 | -0.88 | -0.34 | -1.22 | 0.19 | -1.03 |
