Binding information for 4hj2_ligand_3_625.mol2(FDBF02825)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4hj2_ligand_3_625.mol2 | 4hj2 | 1 | -6.62 | CCNc1ccccc1 | 9 |
Structure and binding mode of 4hj2_ligand_3_625.mol2(FDBF02825)
Important binding residues for 4hj2_ligand_3_625.mol2(FDBF02825)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4hj2 | PHE10 | -0.85 | -0.23 | -1.08 | 0.58 | -0.50 |
| 4hj2 | GLY14 | -0.59 | -0.42 | -1.01 | 0.33 | -0.68 |
| 4hj2 | ARG15 | -0.80 | -1.00 | -1.8 | 1.35 | -0.45 |
| 4hj2 | LEU107 | -1.15 | -0.37 | -1.52 | 0.58 | -0.94 |
| 4hj2 | LEU108 | -0.46 | 0.04 | -0.42 | 0.06 | -0.36 |
| 4hj2 | VAL111 | -0.63 | -0.00 | -0.63 | -0.05 | -0.68 |
| 4hj2 | PHE220 | -1.07 | -1.00 | -2.07 | 1.27 | -0.81 |
