Binding information for 4mw5_ligand_3_34.mol2(FDBF02689)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4mw5_ligand_3_34.mol2 | 4mw5 | 0.703704 | -7.37 | C(C)NC(=O)Nc1ccccc1 | 12 |
Structure and binding mode of 4mw5_ligand_3_34.mol2(FDBF02689)
Important binding residues for 4mw5_ligand_3_34.mol2(FDBF02689)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4mw5 | TYR250 | -2.22 | 0.66 | -1.56 | -0.03 | -1.59 |
| 4mw5 | HIS289 | -1.69 | -0.21 | -1.9 | 0.94 | -0.96 |
| 4mw5 | GLY290 | -0.87 | -0.22 | -1.09 | 0.65 | -0.45 |
| 4mw5 | LEU456 | -0.61 | 0.75 | 0.14 | -0.56 | -0.42 |
| 4mw5 | ALA460 | -0.35 | 0.14 | -0.21 | -0.20 | -0.40 |
| 4mw5 | TYR472 | -1.72 | -1.23 | -2.95 | 1.32 | -1.63 |
| 4mw5 | VAL473 | -2.34 | -0.98 | -3.32 | 0.15 | -3.17 |
