Binding information for 3fh7_ligand_3_52.mol2(FDBF00380)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3fh7_ligand_3_52.mol2 | 3fh7 | 0.944444 | -6.78 | C[C@@H]1CCC[N@@H+]1CC | 8 |
Structure and binding mode of 3fh7_ligand_3_52.mol2(FDBF00380)
Important binding residues for 3fh7_ligand_3_52.mol2(FDBF00380)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3fh7 | TYR267 | -1.81 | -1.49 | -3.3 | 0.09 | -3.21 |
| 3fh7 | MET270 | -0.15 | -1.44 | -1.59 | 0.96 | -0.64 |
| 3fh7 | GLU318 | -0.21 | -38.15 | -38.36 | 37.36 | -1.00 |
| 3fh7 | TYR378 | -1.22 | 0.46 | -0.76 | 0.14 | -0.62 |
| 3fh7 | TYR383 | -0.31 | -13.19 | -13.5 | 13.10 | -0.40 |
