Binding information for 1xh4_ligand_frag_1.mol2(FDBF00014)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1xh4_ligand_frag_1.mol2 | 1xh4 | 1 | -6.38 | c1ccncc1 | 6 |
Structure and binding mode of 1xh4_ligand_frag_1.mol2(FDBF00014)
Important binding residues for 1xh4_ligand_frag_1.mol2(FDBF00014)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1xh4 | LEU49 | -0.66 | -0.15 | -0.81 | 0.25 | -0.57 |
| 1xh4 | VAL57 | -0.59 | -0.04 | -0.63 | -0.12 | -0.74 |
| 1xh4 | ALA70 | -0.62 | -0.18 | -0.8 | 0.10 | -0.70 |
| 1xh4 | MET120 | -0.47 | 0.08 | -0.39 | -0.01 | -0.40 |
| 1xh4 | TYR122 | -0.90 | -1.40 | -2.3 | 0.64 | -1.66 |
| 1xh4 | VAL123 | -1.12 | -1.75 | -2.87 | 0.55 | -2.32 |
| 1xh4 | LEU173 | -1.17 | -0.09 | -1.26 | -0.05 | -1.30 |
| 1xh4 | THR183 | -0.55 | 0.38 | -0.17 | -0.23 | -0.39 |
