Binding information for 3di6_ligand_frag_0.mol2(FDBF00005)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3di6_ligand_frag_0.mol2 | 3di6 | 1 | -6.85 | c1ccccc1 | 6 |
Structure and binding mode of 3di6_ligand_frag_0.mol2(FDBF00005)
Important binding residues for 3di6_ligand_frag_0.mol2(FDBF00005)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3di6 | PRO95 | -0.53 | 0.04 | -0.49 | 0.07 | -0.43 |
| 3di6 | LEU100 | -0.92 | 0.02 | -0.9 | -0.09 | -0.99 |
| 3di6 | TYR181 | -1.36 | -0.24 | -1.6 | 0.52 | -1.08 |
| 3di6 | TYR188 | -1.40 | 0.09 | -1.31 | 0.56 | -0.75 |
| 3di6 | TRP229 | -1.11 | -0.41 | -1.52 | 0.98 | -0.53 |
| 3di6 | LEU234 | -0.63 | -0.05 | -0.68 | 0.03 | -0.65 |
