Binding information for 4j4o_ligand_2_4.mol2(FDBF06529)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4j4o_ligand_2_4.mol2 | 4j4o | 0.930233 | -6.84 | c1(ccccc1CC)NC=O | 11 |
Structure and binding mode of 4j4o_ligand_2_4.mol2(FDBF06529)
Important binding residues for 4j4o_ligand_2_4.mol2(FDBF06529)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4j4o | VAL73 | -1.95 | -2.50 | -4.45 | 0.56 | -3.89 |
| 4j4o | ILE74 | -0.78 | -1.71 | -2.49 | 0.26 | -2.23 |
| 4j4o | TRP77 | -1.12 | -0.43 | -1.55 | 0.79 | -0.77 |
