Binding information for 1yds_ligand_frag_0.mol2(FDBF00789)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1yds_ligand_frag_0.mol2 | 1yds | 1 | -7.38 | c1c2c(ccc1)cncc2 | 10 |
Structure and binding mode of 1yds_ligand_frag_0.mol2(FDBF00789)
Important binding residues for 1yds_ligand_frag_0.mol2(FDBF00789)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1yds | LEU49 | -0.89 | -0.04 | -0.93 | 0.20 | -0.73 |
| 1yds | VAL57 | -0.86 | -0.18 | -1.04 | -0.10 | -1.14 |
| 1yds | ALA70 | -1.07 | -0.24 | -1.31 | 0.12 | -1.19 |
| 1yds | MET120 | -0.95 | -0.04 | -0.99 | 0.06 | -0.94 |
| 1yds | TYR122 | -1.10 | -1.46 | -2.56 | 0.69 | -1.87 |
| 1yds | VAL123 | -0.65 | -1.93 | -2.58 | 0.60 | -1.98 |
| 1yds | LEU173 | -1.27 | -0.17 | -1.44 | 0.00 | -1.43 |
| 1yds | THR183 | -0.99 | 0.44 | -0.55 | -0.26 | -0.80 |
