Binding information for 3fh7_ligand_2_22.mol2(FDBF00380)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3fh7_ligand_2_22.mol2 | 3fh7 | 1 | -6.47 | C[C@@H]1CCC[N@@H+]1C | 7 |
Structure and binding mode of 3fh7_ligand_2_22.mol2(FDBF00380)
Important binding residues for 3fh7_ligand_2_22.mol2(FDBF00380)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3fh7 | TYR267 | -1.41 | -1.65 | -3.06 | 0.29 | -2.76 |
| 3fh7 | MET270 | -0.06 | -1.47 | -1.53 | 0.96 | -0.56 |
| 3fh7 | GLU318 | -0.14 | -38.13 | -38.27 | 37.55 | -0.72 |
| 3fh7 | TYR378 | -0.94 | 0.36 | -0.58 | 0.09 | -0.49 |
| 3fh7 | TYR383 | -0.37 | -12.92 | -13.29 | 12.92 | -0.36 |
