Binding information for 4mm9_ligand_3_103.mol2(FDBF00167)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4mm9_ligand_3_103.mol2 | 4mm9 | 0.707317 | -7.69 | [C@@H]([NH3+])(C)c1ccc(cc1)C(F)(F)F | 13 |
Structure and binding mode of 4mm9_ligand_3_103.mol2(FDBF00167)
Important binding residues for 4mm9_ligand_3_103.mol2(FDBF00167)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4mm9 | TYR21 | -1.60 | -6.49 | -8.09 | 4.75 | -3.34 |
| 4mm9 | PRO101 | -0.78 | 0.17 | -0.61 | 0.24 | -0.37 |
| 4mm9 | VAL104 | -1.72 | 1.06 | -0.66 | -1.01 | -1.67 |
| 4mm9 | ALA105 | -0.63 | 0.06 | -0.57 | -0.14 | -0.71 |
| 4mm9 | TYR108 | -1.75 | 0.52 | -1.23 | -0.62 | -1.85 |
| 4mm9 | PHE253 | -0.49 | -3.69 | -4.18 | 3.63 | -0.55 |
| 4mm9 | PHE259 | -1.01 | -1.19 | -2.2 | 0.81 | -1.39 |
| 4mm9 | VAL261 | -0.46 | 1.53 | 1.07 | -1.46 | -0.38 |
