Binding information for 3n3j_ligand_2_5.mol2(FDBF06529)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3n3j_ligand_2_5.mol2 | 3n3j | 0.8 | -6.17 | NC(=O)Nc1c(cccc1)C(C)C | 13 |
Structure and binding mode of 3n3j_ligand_2_5.mol2(FDBF06529)
Important binding residues for 3n3j_ligand_2_5.mol2(FDBF06529)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3n3j | PHE131 | -1.49 | -2.30 | -3.79 | 2.58 | -1.20 |
| 3n3j | VAL135 | -0.56 | -0.18 | -0.74 | 0.12 | -0.62 |
| 3n3j | LEU198 | -0.77 | 0.12 | -0.65 | -0.12 | -0.77 |
| 3n3j | PRO202 | -0.91 | 0.20 | -0.71 | -0.21 | -0.92 |
| 3n3j | LEU204 | -0.43 | -0.16 | -0.59 | 0.24 | -0.34 |
