Binding information for 4x7h_ligand_1_4.mol2(FDBF02454)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4x7h_ligand_1_4.mol2 | 4x7h | 0.840909 | -7.16 | n1c2c(cc(cc2)OC)ccc1 | 12 |
Structure and binding mode of 4x7h_ligand_1_4.mol2(FDBF02454)
Important binding residues for 4x7h_ligand_1_4.mol2(FDBF02454)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4x7h | LEU599 | -1.74 | -0.26 | -2 | 0.70 | -1.30 |
| 4x7h | VAL607 | -0.83 | -0.06 | -0.89 | -0.05 | -0.94 |
| 4x7h | ALA620 | -0.85 | -0.25 | -1.1 | 0.11 | -0.99 |
| 4x7h | VAL652 | -0.33 | 0.05 | -0.28 | -0.06 | -0.34 |
| 4x7h | MET888 | -0.68 | -0.08 | -0.76 | 0.07 | -0.69 |
| 4x7h | LEU890 | -1.24 | -1.41 | -2.65 | 0.39 | -2.26 |
| 4x7h | CYS891 | -0.03 | -3.38 | -3.41 | 1.93 | -1.48 |
| 4x7h | LYS893 | -0.52 | -0.03 | -0.55 | 0.18 | -0.36 |
| 4x7h | PHE944 | -1.02 | -0.15 | -1.17 | 0.38 | -0.79 |
| 4x7h | PHE956 | -0.82 | 0.04 | -0.78 | 0.22 | -0.55 |
