Binding information for 1mjj_ligand_3_121.mol2(FDBF03090)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1mjj_ligand_3_121.mol2 | 1mjj | 1 | -5.58 | C(O)C(=O)NC | 6 |
Structure and binding mode of 1mjj_ligand_3_121.mol2(FDBF03090)
Important binding residues for 1mjj_ligand_3_121.mol2(FDBF03090)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1mjj | PHE96 | -0.79 | -0.82 | -1.61 | 0.74 | -0.87 |
| 1mjj | TRP33 | -1.45 | -0.06 | -1.51 | 0.00 | -1.50 |
| 1mjj | ASN35 | -0.00 | -3.26 | -3.26 | 1.20 | -2.06 |
| 1mjj | ASN50 | -0.39 | -4.01 | -4.4 | 1.92 | -2.47 |
| 1mjj | LYS95 | -1.25 | 4.61 | 3.36 | -3.92 | -0.56 |
