Binding information for 4wwn_ligand_frag_3.mol2(FDBF00565)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4wwn_ligand_frag_3.mol2 | 4wwn | 0.422222 | -6.96 | c1cc2ccc(F)cc2nc1 | 11 |
Structure and binding mode of 4wwn_ligand_frag_3.mol2(FDBF00565)
Important binding residues for 4wwn_ligand_frag_3.mol2(FDBF00565)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4wwn | VAL803 | -0.48 | -0.16 | -0.64 | 0.01 | -0.63 |
| 4wwn | MET804 | -1.39 | -0.13 | -1.52 | 0.57 | -0.95 |
| 4wwn | PRO810 | -0.98 | 0.43 | -0.55 | -0.22 | -0.76 |
| 4wwn | LEU811 | -0.39 | -0.35 | -0.74 | 0.33 | -0.41 |
| 4wwn | TRP812 | -1.66 | 0.12 | -1.54 | 0.09 | -1.46 |
| 4wwn | ILE831 | -1.20 | 0.15 | -1.05 | -0.21 | -1.26 |
