Binding information for 4hbx_ligand_frag_0.mol2(FDBF07408)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4hbx_ligand_frag_0.mol2 | 4hbx | 0.647059 | -6.84 | c1ccc2NC(=O)N(Cc2c1)C | 12 |
Structure and binding mode of 4hbx_ligand_frag_0.mol2(FDBF07408)
Important binding residues for 4hbx_ligand_frag_0.mol2(FDBF07408)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4hbx | PRO82 | -1.07 | -0.58 | -1.65 | 1.03 | -0.62 |
| 4hbx | PHE83 | -0.81 | -0.24 | -1.05 | 0.38 | -0.67 |
| 4hbx | VAL87 | -0.83 | 0.05 | -0.78 | -0.20 | -0.98 |
| 4hbx | LEU92 | -1.26 | -0.13 | -1.39 | 0.02 | -1.37 |
| 4hbx | LEU94 | -0.92 | 0.13 | -0.79 | -0.08 | -0.87 |
| 4hbx | CYS136 | -0.68 | 0.37 | -0.31 | -0.39 | -0.70 |
| 4hbx | ASN140 | -0.45 | -6.55 | -7 | 3.49 | -3.51 |
| 4hbx | ILE146 | -2.32 | -0.05 | -2.37 | -0.19 | -2.56 |
