Binding information for 4j4o_ligand_3_0.mol2(FDBF06529)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4j4o_ligand_3_0.mol2 | 4j4o | 0.8 | -7.26 | c1(ccccc1CC)NC(=O)C | 12 |
Structure and binding mode of 4j4o_ligand_3_0.mol2(FDBF06529)
Important binding residues for 4j4o_ligand_3_0.mol2(FDBF06529)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4j4o | VAL73 | -2.02 | -2.59 | -4.61 | 0.70 | -3.92 |
| 4j4o | ILE74 | -1.11 | -1.76 | -2.87 | 0.32 | -2.55 |
| 4j4o | TRP77 | -1.69 | -0.37 | -2.06 | 0.76 | -1.30 |
