Binding information for 1xh5_ligand_frag_1.mol2(FDBF00014)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1xh5_ligand_frag_1.mol2 | 1xh5 | 1 | -6.40 | c1ccncc1 | 6 |
Structure and binding mode of 1xh5_ligand_frag_1.mol2(FDBF00014)
Important binding residues for 1xh5_ligand_frag_1.mol2(FDBF00014)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1xh5 | LEU49 | -0.66 | -0.11 | -0.77 | 0.20 | -0.56 |
| 1xh5 | VAL57 | -0.51 | -0.04 | -0.55 | -0.11 | -0.66 |
| 1xh5 | ALA70 | -0.68 | -0.16 | -0.84 | 0.07 | -0.77 |
| 1xh5 | MET120 | -0.56 | -0.06 | -0.62 | 0.10 | -0.52 |
| 1xh5 | TYR122 | -1.01 | -1.55 | -2.56 | 0.55 | -2.01 |
| 1xh5 | VAL123 | -0.94 | -2.01 | -2.95 | 0.57 | -2.38 |
| 1xh5 | LEU173 | -1.20 | -0.10 | -1.3 | -0.08 | -1.38 |
| 1xh5 | THR183 | -0.55 | 0.26 | -0.29 | -0.10 | -0.39 |
