Binding information for 4prg_ligand_4_1011.mol2(FDBF03583)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4prg_ligand_4_1011.mol2 | 4prg | 0.825 | -7.11 | c1(ccccc1)CN(C)C(=O)C | 12 |
Structure and binding mode of 4prg_ligand_4_1011.mol2(FDBF03583)
Important binding residues for 4prg_ligand_4_1011.mol2(FDBF03583)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4prg | CYS285 | -0.95 | -0.08 | -1.03 | 0.28 | -0.75 |
| 4prg | ARG288 | -0.29 | -5.88 | -6.17 | 5.15 | -1.02 |
| 4prg | ILE326 | -0.41 | -0.39 | -0.8 | 0.49 | -0.32 |
| 4prg | TYR327 | -0.96 | -0.24 | -1.2 | 0.63 | -0.58 |
| 4prg | LEU330 | -2.17 | 0.04 | -2.13 | -0.18 | -2.32 |
| 4prg | LEU333 | -0.56 | 0.21 | -0.35 | -0.22 | -0.58 |
