Binding information for 3fh5_ligand_1_4.mol2(FDBF00855)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3fh5_ligand_1_4.mol2 | 3fh5 | 1 | -6.56 | C[C@H]1CCC[NH2+]1 | 6 |
Structure and binding mode of 3fh5_ligand_1_4.mol2(FDBF00855)
Important binding residues for 3fh5_ligand_1_4.mol2(FDBF00855)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3fh5 | GLN134 | 0.21 | 9.69 | 9.9 | -11.88 | -1.97 |
| 3fh5 | GLN136 | -1.01 | -11.87 | -12.88 | 9.97 | -2.91 |
| 3fh5 | ALA137 | -0.17 | -0.24 | -0.41 | 0.08 | -0.34 |
| 3fh5 | TYR267 | -2.37 | -1.16 | -3.53 | 0.83 | -2.70 |
| 3fh5 | GLY269 | -0.47 | -3.51 | -3.98 | 3.63 | -0.35 |
| 3fh5 | MET270 | -0.89 | -1.95 | -2.84 | 1.38 | -1.45 |
| 3fh5 | GLU318 | -0.10 | -35.82 | -35.92 | 35.22 | -0.70 |
| 3fh5 | TYR378 | -0.78 | 0.21 | -0.57 | 0.05 | -0.52 |
| 3fh5 | TYR383 | -0.40 | -11.92 | -12.32 | 12.01 | -0.31 |
