Binding information for 3fh7_ligand_2_25.mol2(FDBF01101)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3fh7_ligand_2_25.mol2 | 3fh7 | 1 | -6.38 | C1CCC[NH+]1CC | 7 |
Structure and binding mode of 3fh7_ligand_2_25.mol2(FDBF01101)
Important binding residues for 3fh7_ligand_2_25.mol2(FDBF01101)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3fh7 | TYR267 | -1.73 | -1.56 | -3.29 | 0.28 | -3.01 |
| 3fh7 | MET270 | -0.06 | -1.51 | -1.57 | 1.01 | -0.56 |
| 3fh7 | GLU318 | -0.18 | -37.93 | -38.11 | 37.17 | -0.93 |
| 3fh7 | TYR378 | -0.97 | 0.31 | -0.66 | 0.22 | -0.45 |
| 3fh7 | TYR383 | -0.23 | -13.20 | -13.43 | 13.10 | -0.34 |
