Binding information for 2i47_ligand_frag_8.mol2(FDBF01877)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2i47_ligand_frag_8.mol2 | 2i47 | 1 | -5.51 | C#CC | 3 |
Structure and binding mode of 2i47_ligand_frag_8.mol2(FDBF01877)
Important binding residues for 2i47_ligand_frag_8.mol2(FDBF01877)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2i47 | LEU348 | -0.47 | -0.04 | -0.51 | 0.06 | -0.44 |
| 2i47 | GLU398 | -0.96 | -0.31 | -1.27 | 0.82 | -0.44 |
| 2i47 | LEU401 | -1.16 | -0.41 | -1.57 | 0.12 | -1.45 |
| 2i47 | VAL402 | -1.00 | 0.01 | -0.99 | -0.01 | -1.00 |
| 2i47 | ALA439 | -0.56 | -0.37 | -0.93 | 0.06 | -0.86 |
| 2i47 | VAL440 | -1.02 | -0.01 | -1.03 | 0.63 | -0.39 |
