Binding information for 3hl5_ligand_3_12.mol2(FDBF04391)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3hl5_ligand_3_12.mol2 | 3hl5 | 0.985507 | -6.59 | O=C(N1CC[C@@H]([C@H]1C(=O)Nc1ccccc1)C)C | 18 |
Structure and binding mode of 3hl5_ligand_3_12.mol2(FDBF04391)
Important binding residues for 3hl5_ligand_3_12.mol2(FDBF04391)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3hl5 | GLY306 | -0.73 | -1.31 | -2.04 | 1.51 | -0.53 |
| 3hl5 | LEU307 | -1.96 | -1.52 | -3.48 | 0.54 | -2.94 |
| 3hl5 | THR308 | -1.47 | -2.02 | -3.49 | 0.98 | -2.50 |
| 3hl5 | TRP323 | -2.19 | -0.85 | -3.04 | 1.17 | -1.87 |
