Binding information for 1h00_ligand_2_1.mol2(FDBF04039)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1h00_ligand_2_1.mol2 | 1h00 | 0.877193 | -7.42 | N(c1ncncc1)c1ccccc1 | 13 |
Structure and binding mode of 1h00_ligand_2_1.mol2(FDBF04039)
Important binding residues for 1h00_ligand_2_1.mol2(FDBF04039)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1h00 | ILE10 | -1.93 | -0.26 | -2.19 | 0.15 | -2.04 |
| 1h00 | VAL18 | -0.34 | -0.06 | -0.4 | -0.07 | -0.47 |
| 1h00 | ALA31 | -0.89 | -0.01 | -0.9 | -0.07 | -0.97 |
| 1h00 | VAL64 | -0.54 | -1.03 | -1.57 | 1.07 | -0.49 |
| 1h00 | PHE80 | -0.69 | 0.05 | -0.64 | -0.07 | -0.71 |
| 1h00 | PHE82 | -1.47 | -0.99 | -2.46 | 0.48 | -1.98 |
| 1h00 | LEU83 | -0.29 | -3.99 | -4.28 | 2.37 | -1.91 |
| 1h00 | HIS84 | -0.83 | -0.11 | -0.94 | 0.43 | -0.52 |
| 1h00 | GLN85 | -0.72 | 0.07 | -0.65 | -0.03 | -0.68 |
| 1h00 | LYS89 | -0.22 | 1.59 | 1.37 | -1.81 | -0.45 |
| 1h00 | LEU134 | -0.90 | -0.14 | -1.04 | -0.11 | -1.14 |
| 1h00 | ALA144 | -0.25 | -0.20 | -0.45 | 0.13 | -0.32 |
