Binding information for 1r6g_ligand_1_1.mol2(FDBF07579)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1r6g_ligand_1_1.mol2 | 1r6g | 0.875 | -7.06 | c1cc(c(c(c1)Br)O)Br | 9 |
Structure and binding mode of 1r6g_ligand_1_1.mol2(FDBF07579)
Important binding residues for 1r6g_ligand_1_1.mol2(FDBF07579)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1r6g | PHE272 | -0.56 | -0.04 | -0.6 | 0.17 | -0.43 |
| 1r6g | ILE275 | -0.73 | -0.21 | -0.94 | 0.16 | -0.77 |
| 1r6g | ILE276 | -1.22 | -0.11 | -1.33 | 0.04 | -1.30 |
| 1r6g | MET310 | -0.51 | -0.06 | -0.57 | 0.10 | -0.47 |
| 1r6g | SER314 | -0.64 | -0.02 | -0.66 | 0.09 | -0.56 |
| 1r6g | ALA317 | -0.67 | -0.07 | -0.74 | -0.02 | -0.76 |
| 1r6g | LEU330 | -1.67 | -0.05 | -1.72 | 0.01 | -1.71 |
| 1r6g | LEU341 | -0.53 | -0.16 | -0.69 | 0.08 | -0.61 |
