Binding information for 1h00_ligand_4_0.mol2(FDBF01208)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1h00_ligand_4_0.mol2 | 1h00 | 0.876712 | -7.39 | COc1ccc(Nc2ncncc2)cc1 | 15 |
Structure and binding mode of 1h00_ligand_4_0.mol2(FDBF01208)
Important binding residues for 1h00_ligand_4_0.mol2(FDBF01208)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1h00 | ILE10 | -2.31 | -1.04 | -3.35 | 1.25 | -2.11 |
| 1h00 | VAL18 | -0.36 | -0.10 | -0.46 | -0.03 | -0.49 |
| 1h00 | ALA31 | -0.90 | 0.01 | -0.89 | -0.09 | -0.98 |
| 1h00 | VAL64 | -0.54 | -1.02 | -1.56 | 1.07 | -0.49 |
| 1h00 | PHE80 | -0.69 | 0.05 | -0.64 | -0.07 | -0.72 |
| 1h00 | PHE82 | -1.50 | -0.99 | -2.49 | 0.46 | -2.03 |
| 1h00 | LEU83 | -0.31 | -3.96 | -4.27 | 2.44 | -1.84 |
| 1h00 | HIS84 | -0.88 | 0.20 | -0.68 | 0.20 | -0.48 |
| 1h00 | GLN85 | -0.80 | -0.36 | -1.16 | 0.36 | -0.80 |
| 1h00 | LYS89 | -0.66 | 1.79 | 1.13 | -1.63 | -0.50 |
| 1h00 | LEU134 | -0.90 | -0.17 | -1.07 | -0.08 | -1.15 |
| 1h00 | ALA144 | -0.26 | -0.19 | -0.45 | 0.13 | -0.32 |
