Binding information for 4mw5_ligand_4_34.mol2(FDBF04262)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4mw5_ligand_4_34.mol2 | 4mw5 | 0.43956 | -7.50 | CCCNC(=O)Nc1ccccc1 | 13 |
Structure and binding mode of 4mw5_ligand_4_34.mol2(FDBF04262)
Important binding residues for 4mw5_ligand_4_34.mol2(FDBF04262)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4mw5 | TYR250 | -2.49 | 0.59 | -1.9 | 0.03 | -1.86 |
| 4mw5 | HIS289 | -1.69 | -0.22 | -1.91 | 0.97 | -0.95 |
| 4mw5 | GLY290 | -0.87 | -0.21 | -1.08 | 0.64 | -0.44 |
| 4mw5 | LEU456 | -0.61 | 0.70 | 0.09 | -0.51 | -0.42 |
| 4mw5 | ALA460 | -0.35 | 0.15 | -0.2 | -0.20 | -0.40 |
| 4mw5 | TYR472 | -1.73 | -1.21 | -2.94 | 1.30 | -1.64 |
| 4mw5 | VAL473 | -2.45 | -0.96 | -3.41 | 0.11 | -3.30 |
