Binding information for 1htg_ligand_2_54.mol2(FDBF01099)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1htg_ligand_2_54.mol2 | 1htg | 0.882353 | -6.62 | C(=O)(N)Cc1ccccc1 | 10 |
Structure and binding mode of 1htg_ligand_2_54.mol2(FDBF01099)
Important binding residues for 1htg_ligand_2_54.mol2(FDBF01099)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1htg | ALA28 | -1.06 | -2.04 | -3.1 | 0.86 | -2.24 |
| 1htg | ASP29 | -0.76 | 0.20 | -0.56 | -0.08 | -0.64 |
| 1htg | ILE47 | -1.27 | 0.33 | -0.94 | -0.36 | -1.30 |
| 1htg | ILE84 | -0.57 | -0.06 | -0.63 | 0.08 | -0.56 |
| 1htg | ILE50 | -0.87 | 0.16 | -0.71 | -0.14 | -0.86 |
