Binding information for 3jyj_ligand_1_4.mol2(FDBF01380)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3jyj_ligand_1_4.mol2 | 3jyj | 1 | -6.31 | c1ccc2c(c1)cc(cc2)C(=O)N | 13 |
Structure and binding mode of 3jyj_ligand_1_4.mol2(FDBF01380)
Important binding residues for 3jyj_ligand_1_4.mol2(FDBF01380)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3jyj | CYS113 | -0.76 | -0.58 | -1.34 | 0.10 | -1.25 |
| 3jyj | SER115 | -0.95 | -0.10 | -1.05 | 0.13 | -0.91 |
| 3jyj | LEU122 | -1.96 | -0.55 | -2.51 | 0.77 | -1.74 |
| 3jyj | MET130 | -0.34 | 0.09 | -0.25 | -0.07 | -0.32 |
