Binding information for 1rw8_ligand_frag_1.mol2(FDBF00363)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1rw8_ligand_frag_1.mol2 | 1rw8 | 0.574468 | -6.65 | c1cccc(n1)C | 7 |
Structure and binding mode of 1rw8_ligand_frag_1.mol2(FDBF00363)
Important binding residues for 1rw8_ligand_frag_1.mol2(FDBF00363)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1rw8 | VAL219 | -0.50 | 0.17 | -0.33 | -0.15 | -0.48 |
| 1rw8 | ALA230 | -0.60 | -0.12 | -0.72 | 0.28 | -0.44 |
| 1rw8 | VAL231 | -0.59 | -0.07 | -0.66 | 0.13 | -0.53 |
| 1rw8 | LYS232 | -1.46 | -2.15 | -3.61 | 2.14 | -1.47 |
| 1rw8 | LEU260 | -0.89 | -0.79 | -1.68 | 1.05 | -0.63 |
| 1rw8 | LEU278 | -0.71 | 0.02 | -0.69 | 0.15 | -0.55 |
| 1rw8 | VAL279 | -0.65 | 0.01 | -0.64 | -0.14 | -0.78 |
