Binding information for 4p90_ligand_1_2.mol2(FDBF03834)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4p90_ligand_1_2.mol2 | 4p90 | 0.806452 | -6.63 | c1c(ccc(c1)CO)Cl | 9 |
Structure and binding mode of 4p90_ligand_1_2.mol2(FDBF03834)
Important binding residues for 4p90_ligand_1_2.mol2(FDBF03834)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4p90 | VAL284 | -0.51 | -0.15 | -0.66 | 0.07 | -0.59 |
| 4p90 | ALA297 | -0.53 | 0.07 | -0.46 | 0.05 | -0.41 |
| 4p90 | ILE298 | -0.48 | -0.07 | -0.55 | 0.03 | -0.52 |
| 4p90 | LYS299 | -2.23 | -8.29 | -10.52 | 7.83 | -2.70 |
| 4p90 | VAL342 | -0.85 | 0.43 | -0.42 | -0.30 | -0.72 |
| 4p90 | MET344 | -1.23 | -0.00 | -1.23 | 0.16 | -1.07 |
| 4p90 | THR406 | -0.97 | -0.13 | -1.1 | 0.62 | -0.48 |
