Binding information for 1xh8_ligand_frag_1.mol2(FDBF00014)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1xh8_ligand_frag_1.mol2 | 1xh8 | 1 | -6.38 | c1ccncc1 | 6 |
Structure and binding mode of 1xh8_ligand_frag_1.mol2(FDBF00014)
Important binding residues for 1xh8_ligand_frag_1.mol2(FDBF00014)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1xh8 | LEU49 | -0.64 | -0.11 | -0.75 | 0.22 | -0.54 |
| 1xh8 | VAL57 | -0.59 | -0.05 | -0.64 | -0.11 | -0.75 |
| 1xh8 | ALA70 | -0.68 | -0.17 | -0.85 | 0.08 | -0.77 |
| 1xh8 | MET120 | -0.54 | -0.04 | -0.58 | 0.08 | -0.50 |
| 1xh8 | TYR122 | -0.98 | -1.52 | -2.5 | 0.53 | -1.97 |
| 1xh8 | VAL123 | -1.03 | -1.80 | -2.83 | 0.48 | -2.34 |
| 1xh8 | LEU173 | -1.17 | -0.10 | -1.27 | -0.05 | -1.32 |
| 1xh8 | THR183 | -0.53 | 0.37 | -0.16 | -0.17 | -0.32 |
