Binding information for 3hl5_ligand_2_18.mol2(FDBF04391)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3hl5_ligand_2_18.mol2 | 3hl5 | 0.985507 | -6.32 | O=CN1CC[C@@H]([C@H]1C(=O)Nc1ccccc1)C | 17 |
Structure and binding mode of 3hl5_ligand_2_18.mol2(FDBF04391)
Important binding residues for 3hl5_ligand_2_18.mol2(FDBF04391)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3hl5 | GLY306 | -0.71 | -1.33 | -2.04 | 1.56 | -0.48 |
| 3hl5 | LEU307 | -1.73 | -1.42 | -3.15 | 0.43 | -2.72 |
| 3hl5 | THR308 | -1.25 | -1.82 | -3.07 | 0.69 | -2.38 |
| 3hl5 | TRP323 | -1.82 | -0.89 | -2.71 | 1.23 | -1.48 |
