Binding information for 4pp7_ligand_1_1.mol2(FDBF07463)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4pp7_ligand_1_1.mol2 | 4pp7 | 0.72 | -7.03 | c1(ccc2c(c1)c(=O)n(cn2)C)NC | 14 |
Structure and binding mode of 4pp7_ligand_1_1.mol2(FDBF07463)
Important binding residues for 4pp7_ligand_1_1.mol2(FDBF07463)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4pp7 | ILE463 | -0.63 | -1.23 | -1.86 | 1.48 | -0.38 |
| 4pp7 | VAL471 | -0.91 | 0.04 | -0.87 | -0.26 | -1.12 |
| 4pp7 | ALA481 | -0.83 | -0.31 | -1.14 | 0.17 | -0.96 |
| 4pp7 | LEU514 | -0.46 | 0.03 | -0.43 | -0.07 | -0.50 |
| 4pp7 | TRP531 | -2.80 | -1.05 | -3.85 | 0.85 | -3.00 |
| 4pp7 | CYS532 | -1.35 | -2.99 | -4.34 | 2.48 | -1.86 |
| 4pp7 | PHE583 | -1.69 | 0.32 | -1.37 | 0.24 | -1.13 |
