Binding information for 4mm9_ligand_3_85.mol2(FDBF00173)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4mm9_ligand_3_85.mol2 | 4mm9 | 0.8 | -7.31 | [C@@H]([NH3+])(CC)c1ccccc1 | 10 |
Structure and binding mode of 4mm9_ligand_3_85.mol2(FDBF00173)
Important binding residues for 4mm9_ligand_3_85.mol2(FDBF00173)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4mm9 | TYR21 | -1.56 | -6.07 | -7.63 | 4.45 | -3.17 |
| 4mm9 | PRO101 | -0.46 | -0.45 | -0.91 | 0.54 | -0.36 |
| 4mm9 | VAL104 | -1.34 | 1.11 | -0.23 | -1.11 | -1.33 |
| 4mm9 | TYR108 | -1.44 | 1.04 | -0.4 | -0.89 | -1.30 |
| 4mm9 | PHE253 | -0.70 | -3.43 | -4.13 | 3.43 | -0.70 |
| 4mm9 | PHE259 | -1.03 | -0.91 | -1.94 | 0.89 | -1.06 |
| 4mm9 | VAL261 | -0.39 | 1.38 | 0.99 | -1.35 | -0.36 |
| 4mm9 | SER355 | -0.74 | 1.95 | 1.21 | -1.60 | -0.39 |
| 4mm9 | SER356 | -0.31 | 0.01 | -0.3 | -0.04 | -0.34 |
