Binding information for 4hj2_ligand_2_127.mol2(FDBF00641)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4hj2_ligand_2_127.mol2 | 4hj2 | 1 | -6.53 | Nc1ccc(cc1)C | 8 |
Structure and binding mode of 4hj2_ligand_2_127.mol2(FDBF00641)
Important binding residues for 4hj2_ligand_2_127.mol2(FDBF00641)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4hj2 | PHE10 | -0.54 | -0.09 | -0.63 | 0.30 | -0.33 |
| 4hj2 | GLY14 | -0.66 | -0.45 | -1.11 | 0.31 | -0.80 |
| 4hj2 | ARG15 | -0.48 | -1.12 | -1.6 | 1.25 | -0.34 |
| 4hj2 | LEU108 | -0.56 | 0.04 | -0.52 | 0.06 | -0.46 |
| 4hj2 | VAL111 | -0.69 | 0.00 | -0.69 | -0.06 | -0.75 |
