Binding information for 4nj3_ligand_1_2.mol2(FDBF00139)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4nj3_ligand_1_2.mol2 | 4nj3 | 1 | -5.18 | C(C(=O)OC)NC=O | 8 |
Structure and binding mode of 4nj3_ligand_1_2.mol2(FDBF00139)
Important binding residues for 4nj3_ligand_1_2.mol2(FDBF00139)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4nj3 | VAL18 | -0.58 | 0.03 | -0.55 | -0.08 | -0.63 |
| 4nj3 | LYS33 | -0.17 | -7.93 | -8.1 | 7.08 | -1.02 |
| 4nj3 | PHE80 | -0.48 | -0.35 | -0.83 | 0.16 | -0.67 |
| 4nj3 | ASN132 | -0.61 | -0.35 | -0.96 | 0.20 | -0.75 |
| 4nj3 | LEU134 | -0.49 | -0.03 | -0.52 | -0.09 | -0.61 |
| 4nj3 | ALA144 | -0.58 | 0.35 | -0.23 | -0.08 | -0.31 |
| 4nj3 | ASP145 | -1.35 | 1.92 | 0.57 | -0.89 | -0.33 |
