Binding information for 4mm9_ligand_2_38.mol2(FDBF00167)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4mm9_ligand_2_38.mol2 | 4mm9 | 0.828571 | -7.32 | C([NH3+])c1ccc(cc1)C(F)(F)F | 12 |
Structure and binding mode of 4mm9_ligand_2_38.mol2(FDBF00167)
Important binding residues for 4mm9_ligand_2_38.mol2(FDBF00167)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4mm9 | TYR21 | -1.48 | -6.39 | -7.87 | 4.94 | -2.92 |
| 4mm9 | PRO101 | -0.77 | 0.16 | -0.61 | 0.25 | -0.36 |
| 4mm9 | VAL104 | -1.60 | 1.05 | -0.55 | -1.00 | -1.56 |
| 4mm9 | ALA105 | -0.62 | 0.06 | -0.56 | -0.14 | -0.70 |
| 4mm9 | TYR108 | -1.71 | 0.59 | -1.12 | -0.69 | -1.81 |
| 4mm9 | PHE253 | -0.25 | -3.82 | -4.07 | 3.65 | -0.41 |
| 4mm9 | PHE259 | -1.08 | -0.96 | -2.04 | 0.72 | -1.33 |
| 4mm9 | VAL261 | -0.43 | 1.52 | 1.09 | -1.45 | -0.36 |
| 4mm9 | SER355 | -0.93 | 2.51 | 1.58 | -1.89 | -0.31 |
