Binding information for 4mm9_ligand_1_9.mol2(FDBF00162)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4mm9_ligand_1_9.mol2 | 4mm9 | 1 | -7.20 | c1ccc(cc1)C(F)(F)F | 10 |
Structure and binding mode of 4mm9_ligand_1_9.mol2(FDBF00162)
Important binding residues for 4mm9_ligand_1_9.mol2(FDBF00162)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4mm9 | TYR21 | -0.88 | -0.40 | -1.28 | 0.91 | -0.36 |
| 4mm9 | VAL104 | -1.53 | -0.14 | -1.67 | -0.28 | -1.95 |
| 4mm9 | ALA105 | -0.61 | -0.25 | -0.86 | 0.19 | -0.68 |
| 4mm9 | TYR108 | -1.62 | -0.56 | -2.18 | 0.67 | -1.51 |
| 4mm9 | PHE259 | -0.77 | -0.18 | -0.95 | 0.33 | -0.62 |
| 4mm9 | VAL261 | -0.39 | 0.09 | -0.3 | -0.12 | -0.42 |
| 4mm9 | SER355 | -0.86 | 0.93 | 0.07 | -0.47 | -0.40 |
