Binding information for 4dv8_ligand_3_164.mol2(FDBF00262)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4dv8_ligand_3_164.mol2 | 4dv8 | 0.785714 | -7.04 | O(C)[C@@H](c1ccc(cc1)F)C | 11 |
Structure and binding mode of 4dv8_ligand_3_164.mol2(FDBF00262)
Important binding residues for 4dv8_ligand_3_164.mol2(FDBF00262)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4dv8 | SER655 | -0.48 | -0.55 | -1.03 | 0.51 | -0.52 |
| 4dv8 | LYS656 | -1.19 | -0.84 | -2.03 | 0.59 | -1.44 |
| 4dv8 | GLY657 | -0.77 | -0.15 | -0.92 | 0.14 | -0.78 |
| 4dv8 | VAL675 | -0.45 | 0.01 | -0.44 | -0.00 | -0.44 |
| 4dv8 | LEU677 | -1.00 | 0.12 | -0.88 | -0.05 | -0.93 |
| 4dv8 | TYR728 | -1.66 | -0.13 | -1.79 | 0.56 | -1.22 |
| 4dv8 | GLU735 | -0.18 | -1.82 | -2 | 0.93 | -1.07 |
| 4dv8 | ARG742 | -0.41 | -0.12 | -0.53 | -0.22 | -0.74 |
