Binding information for 4hj2_ligand_4_2346.mol2(FDBF00647)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4hj2_ligand_4_2346.mol2 | 4hj2 | 1 | -6.68 | CN(C)c1ccc(cc1)C | 10 |
Structure and binding mode of 4hj2_ligand_4_2346.mol2(FDBF00647)
Important binding residues for 4hj2_ligand_4_2346.mol2(FDBF00647)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4hj2 | PHE10 | -0.70 | -0.20 | -0.9 | 0.54 | -0.36 |
| 4hj2 | GLY14 | -0.69 | -0.42 | -1.11 | 0.12 | -0.99 |
| 4hj2 | ARG15 | -0.72 | -0.41 | -1.13 | 0.61 | -0.53 |
| 4hj2 | LEU108 | -0.62 | 0.05 | -0.57 | 0.06 | -0.51 |
| 4hj2 | VAL111 | -0.76 | -0.01 | -0.77 | -0.08 | -0.85 |
| 4hj2 | PHE220 | -0.80 | -0.82 | -1.62 | 1.23 | -0.39 |
