Binding information for 3h0z_ligand_2_25.mol2(FDBF00641)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3h0z_ligand_2_25.mol2 | 3h0z | 1 | -6.39 | Cc1ccc(cc1)N | 8 |
Structure and binding mode of 3h0z_ligand_2_25.mol2(FDBF00641)
Important binding residues for 3h0z_ligand_2_25.mol2(FDBF00641)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3h0z | LEU139 | -1.80 | -0.50 | -2.3 | 0.46 | -1.84 |
| 3h0z | TYR212 | -0.74 | -0.04 | -0.78 | 0.42 | -0.37 |
| 3h0z | ALA213 | -0.69 | -1.42 | -2.11 | 1.15 | -0.96 |
| 3h0z | PRO214 | -0.39 | -0.07 | -0.46 | 0.10 | -0.37 |
| 3h0z | LEU215 | -0.34 | -0.00 | -0.34 | -0.09 | -0.43 |
| 3h0z | GLY216 | -0.89 | -0.97 | -1.86 | 0.47 | -1.38 |
| 3h0z | THR217 | -0.77 | 0.14 | -0.63 | 0.02 | -0.61 |
| 3h0z | LEU263 | -0.63 | 0.14 | -0.49 | -0.15 | -0.65 |
