Binding information for 4hj2_ligand_3_651.mol2(FDBF00647)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4hj2_ligand_3_651.mol2 | 4hj2 | 1 | -6.62 | CNc1ccc(cc1)C | 9 |
Structure and binding mode of 4hj2_ligand_3_651.mol2(FDBF00647)
Important binding residues for 4hj2_ligand_3_651.mol2(FDBF00647)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4hj2 | PHE10 | -0.69 | -0.23 | -0.92 | 0.50 | -0.42 |
| 4hj2 | GLY14 | -0.68 | -0.42 | -1.1 | 0.24 | -0.86 |
| 4hj2 | ARG15 | -0.56 | -1.02 | -1.58 | 1.14 | -0.44 |
| 4hj2 | LEU108 | -0.56 | 0.04 | -0.52 | 0.06 | -0.46 |
| 4hj2 | VAL111 | -0.71 | -0.00 | -0.71 | -0.06 | -0.77 |
| 4hj2 | PHE220 | -0.70 | -0.96 | -1.66 | 1.18 | -0.47 |
