Binding information for 4g31_ligand_1_3.mol2(FDBF00162)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4g31_ligand_1_3.mol2 | 4g31 | 1 | -7.16 | FC(F)(F)c1ccccc1 | 10 |
Structure and binding mode of 4g31_ligand_1_3.mol2(FDBF00162)
Important binding residues for 4g31_ligand_1_3.mol2(FDBF00162)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4g31 | VAL639 | -0.88 | 0.13 | -0.75 | 0.06 | -0.69 |
| 4g31 | LEU642 | -2.23 | -0.89 | -3.12 | 0.67 | -2.45 |
| 4g31 | LEU645 | -0.37 | -0.26 | -0.63 | 0.28 | -0.35 |
| 4g31 | ILE650 | -0.31 | 0.23 | -0.08 | -0.24 | -0.32 |
| 4g31 | TYR653 | -1.59 | -0.51 | -2.1 | 0.64 | -1.46 |
| 4g31 | ILE885 | -0.60 | -0.23 | -0.83 | 0.06 | -0.77 |
| 4g31 | MET887 | -1.00 | 0.49 | -0.51 | -0.31 | -0.82 |
| 4g31 | LEU957 | -0.38 | 0.05 | -0.33 | 0.01 | -0.32 |
