Binding information for 4mw5_ligand_2_20.mol2(FDBF06333)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4mw5_ligand_2_20.mol2 | 4mw5 | 1 | -7.20 | CNC(=O)Nc1ccccc1 | 11 |
Structure and binding mode of 4mw5_ligand_2_20.mol2(FDBF06333)
Important binding residues for 4mw5_ligand_2_20.mol2(FDBF06333)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4mw5 | TYR250 | -2.35 | 0.67 | -1.68 | -0.13 | -1.81 |
| 4mw5 | HIS289 | -1.68 | -0.22 | -1.9 | 0.91 | -0.98 |
| 4mw5 | GLY290 | -0.87 | -0.22 | -1.09 | 0.64 | -0.45 |
| 4mw5 | LEU456 | -0.61 | 0.74 | 0.13 | -0.55 | -0.42 |
| 4mw5 | ALA460 | -0.34 | 0.15 | -0.19 | -0.21 | -0.40 |
| 4mw5 | TYR472 | -1.71 | -1.22 | -2.93 | 1.31 | -1.62 |
| 4mw5 | VAL473 | -2.28 | -0.98 | -3.26 | 0.18 | -3.08 |
