Binding information for 4pp7_ligand_frag_5.mol2(FDBF07463)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4pp7_ligand_frag_5.mol2 | 4pp7 | 0.830769 | -6.98 | c1ccc2c(c1)c(=O)n(cn2)C | 12 |
Structure and binding mode of 4pp7_ligand_frag_5.mol2(FDBF07463)
Important binding residues for 4pp7_ligand_frag_5.mol2(FDBF07463)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4pp7 | ILE463 | -0.61 | -0.99 | -1.6 | 1.16 | -0.43 |
| 4pp7 | VAL471 | -0.65 | 0.06 | -0.59 | -0.24 | -0.83 |
| 4pp7 | ALA481 | -0.77 | -0.20 | -0.97 | 0.10 | -0.87 |
| 4pp7 | LEU514 | -0.33 | 0.08 | -0.25 | -0.09 | -0.34 |
| 4pp7 | THR529 | -0.40 | -0.25 | -0.65 | 0.33 | -0.32 |
| 4pp7 | TRP531 | -2.77 | -1.06 | -3.83 | 0.82 | -3.02 |
| 4pp7 | CYS532 | -1.34 | -2.99 | -4.33 | 2.45 | -1.88 |
| 4pp7 | PHE583 | -1.44 | 0.16 | -1.28 | 0.16 | -1.11 |
