Binding information for 1q95_ligand_1_0.mol2(FDBF01681)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1q95_ligand_1_0.mol2 | 1q95 | 0.571429 | -6.23 | P(=O)(O)(O)C | 5 |
Structure and binding mode of 1q95_ligand_1_0.mol2(FDBF01681)
Important binding residues for 1q95_ligand_1_0.mol2(FDBF01681)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1q95 | THR53 | -0.67 | -1.60 | -2.27 | 1.35 | -0.91 |
| 1q95 | THR55 | 1.08 | -5.64 | -4.56 | -0.42 | -4.97 |
| 1q95 | ARG56 | -0.15 | -1.47 | -1.62 | 1.31 | -0.31 |
| 1q95 | PRO268 | -0.73 | -0.02 | -0.75 | 0.10 | -0.65 |
| 1q95 | SER80 | -0.57 | -2.22 | -2.79 | -0.12 | -2.91 |
| 1q95 | LYS84 | 0.18 | -10.45 | -10.27 | 8.10 | -2.17 |
