Binding information for 4hgt_ligand_1_3.mol2(FDBF00357)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4hgt_ligand_1_3.mol2 | 4hgt | 1 | -6.11 | O(C)c1cccnc1 | 8 |
Structure and binding mode of 4hgt_ligand_1_3.mol2(FDBF00357)
Important binding residues for 4hgt_ligand_1_3.mol2(FDBF00357)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4hgt | ILE15 | -0.44 | -0.03 | -0.47 | -0.03 | -0.50 |
| 4hgt | ILE23 | -0.41 | -0.06 | -0.47 | -0.03 | -0.50 |
| 4hgt | ALA36 | -0.87 | -0.18 | -1.05 | 0.08 | -0.97 |
| 4hgt | PRO66 | -0.54 | 0.35 | -0.19 | -0.15 | -0.34 |
| 4hgt | MET82 | -1.07 | 0.17 | -0.9 | -0.01 | -0.91 |
| 4hgt | LEU84 | -0.93 | -1.43 | -2.36 | 0.47 | -1.89 |
| 4hgt | LEU85 | -1.47 | -1.23 | -2.7 | 0.43 | -2.27 |
| 4hgt | LEU135 | -0.88 | -0.06 | -0.94 | -0.02 | -0.96 |
| 4hgt | ILE148 | -0.80 | -0.04 | -0.84 | -0.10 | -0.95 |
