Binding information for 4mm9_ligand_4_140.mol2(FDBF00173)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4mm9_ligand_4_140.mol2 | 4mm9 | 0.717949 | -7.47 | [C@@H]([NH3+])(CCC)c1ccccc1 | 11 |
Structure and binding mode of 4mm9_ligand_4_140.mol2(FDBF00173)
Important binding residues for 4mm9_ligand_4_140.mol2(FDBF00173)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4mm9 | TYR21 | -1.58 | -6.08 | -7.66 | 4.44 | -3.23 |
| 4mm9 | PRO101 | -0.46 | -0.46 | -0.92 | 0.55 | -0.37 |
| 4mm9 | VAL104 | -1.41 | 1.11 | -0.3 | -1.09 | -1.39 |
| 4mm9 | TYR108 | -1.59 | 1.06 | -0.53 | -0.90 | -1.43 |
| 4mm9 | PHE253 | -0.98 | -3.45 | -4.43 | 3.50 | -0.94 |
| 4mm9 | PHE259 | -0.94 | -0.92 | -1.86 | 0.89 | -0.98 |
| 4mm9 | VAL261 | -0.40 | 1.38 | 0.98 | -1.35 | -0.37 |
| 4mm9 | SER355 | -0.74 | 1.94 | 1.2 | -1.60 | -0.40 |
| 4mm9 | SER356 | -0.31 | 0.02 | -0.29 | -0.05 | -0.34 |
| 4mm9 | THR408 | -0.43 | 0.37 | -0.06 | -0.27 | -0.32 |
