Binding information for 4hj2_ligand_3_661.mol2(FDBF00647)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4hj2_ligand_3_661.mol2 | 4hj2 | 1 | -6.59 | CNc1ccc(cc1)C | 9 |
Structure and binding mode of 4hj2_ligand_3_661.mol2(FDBF00647)
Important binding residues for 4hj2_ligand_3_661.mol2(FDBF00647)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4hj2 | GLY14 | -0.66 | -0.46 | -1.12 | 0.26 | -0.86 |
| 4hj2 | ARG15 | -0.64 | -0.64 | -1.28 | 0.96 | -0.32 |
| 4hj2 | LEU108 | -0.62 | 0.04 | -0.58 | 0.06 | -0.51 |
| 4hj2 | VAL111 | -0.74 | -0.01 | -0.75 | -0.07 | -0.82 |
