Binding information for 4mm9_ligand_3_112.mol2(FDBF00167)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4mm9_ligand_3_112.mol2 | 4mm9 | 1 | -7.33 | O[NH2+]Cc1ccc(cc1)C(F)(F)F | 13 |
Structure and binding mode of 4mm9_ligand_3_112.mol2(FDBF00167)
Important binding residues for 4mm9_ligand_3_112.mol2(FDBF00167)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4mm9 | TYR21 | -1.97 | -0.90 | -2.87 | 1.95 | -0.93 |
| 4mm9 | VAL104 | -1.62 | -0.12 | -1.74 | -0.33 | -2.07 |
| 4mm9 | ALA105 | -0.62 | -0.26 | -0.88 | 0.19 | -0.69 |
| 4mm9 | TYR108 | -1.80 | -0.40 | -2.2 | 0.58 | -1.63 |
| 4mm9 | PHE259 | -1.14 | -0.29 | -1.43 | 0.44 | -0.99 |
| 4mm9 | VAL261 | -0.46 | 0.08 | -0.38 | -0.16 | -0.53 |
| 4mm9 | SER355 | -1.10 | 0.52 | -0.58 | -0.17 | -0.75 |
| 4mm9 | ALA358 | -0.19 | -0.32 | -0.51 | 0.14 | -0.36 |
