Binding information for 4m3f_ligand_frag_5.mol2(FDBF01309)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4m3f_ligand_frag_5.mol2 | 4m3f | 1 | -5.93 | c1nc(sc1)C | 6 |
Structure and binding mode of 4m3f_ligand_frag_5.mol2(FDBF01309)
Important binding residues for 4m3f_ligand_frag_5.mol2(FDBF01309)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4m3f | LEU87 | -0.79 | 0.02 | -0.77 | 0.10 | -0.68 |
| 4m3f | TRP103 | -1.83 | 0.13 | -1.7 | 0.20 | -1.50 |
| 4m3f | GLY106 | -0.57 | -1.06 | -1.63 | 0.43 | -1.20 |
| 4m3f | THR149 | -0.86 | -0.03 | -0.89 | -0.02 | -0.91 |
| 4m3f | VAL152 | -0.44 | -0.02 | -0.46 | -0.13 | -0.59 |
