Binding information for 4prg_ligand_4_1012.mol2(FDBF00184)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4prg_ligand_4_1012.mol2 | 4prg | 1 | -6.92 | CC(=O)N(C)Cc1ccccc1 | 12 |
Structure and binding mode of 4prg_ligand_4_1012.mol2(FDBF00184)
Important binding residues for 4prg_ligand_4_1012.mol2(FDBF00184)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4prg | PHE226 | -0.36 | 0.17 | -0.19 | -0.13 | -0.32 |
| 4prg | LEU228 | -0.54 | -0.05 | -0.59 | 0.17 | -0.42 |
| 4prg | CYS285 | -0.49 | 0.30 | -0.19 | -0.18 | -0.37 |
| 4prg | ARG288 | -1.16 | -5.64 | -6.8 | 4.77 | -2.04 |
| 4prg | ALA292 | -0.43 | -0.15 | -0.58 | 0.09 | -0.50 |
| 4prg | ILE326 | -1.17 | -0.43 | -1.6 | 0.58 | -1.02 |
| 4prg | MET329 | -1.04 | -0.07 | -1.11 | 0.01 | -1.10 |
| 4prg | LEU330 | -1.65 | 0.22 | -1.43 | -0.19 | -1.62 |
| 4prg | LEU333 | -1.31 | 0.15 | -1.16 | -0.19 | -1.36 |
