Binding information for 4mm9_ligand_2_30.mol2(FDBF00166)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4mm9_ligand_2_30.mol2 | 4mm9 | 0.793103 | -7.13 | [C@@H]([NH3+])(C)c1ccccc1 | 9 |
Structure and binding mode of 4mm9_ligand_2_30.mol2(FDBF00166)
Important binding residues for 4mm9_ligand_2_30.mol2(FDBF00166)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4mm9 | TYR21 | -1.54 | -6.11 | -7.65 | 4.49 | -3.15 |
| 4mm9 | PRO101 | -0.44 | -0.43 | -0.87 | 0.52 | -0.35 |
| 4mm9 | VAL104 | -1.25 | 1.11 | -0.14 | -1.12 | -1.26 |
| 4mm9 | TYR108 | -1.38 | 1.01 | -0.37 | -0.87 | -1.24 |
| 4mm9 | PHE253 | -0.48 | -3.53 | -4.01 | 3.47 | -0.54 |
| 4mm9 | PHE259 | -0.97 | -1.12 | -2.09 | 0.85 | -1.25 |
| 4mm9 | VAL261 | -0.38 | 1.40 | 1.02 | -1.37 | -0.35 |
| 4mm9 | SER355 | -0.73 | 1.95 | 1.22 | -1.61 | -0.39 |
| 4mm9 | SER356 | -0.31 | 0.00 | -0.31 | -0.03 | -0.34 |
