Binding information for 3dp0_ligand_1_1.mol2(FDBF03310)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3dp0_ligand_1_1.mol2 | 3dp0 | 0.285714 | -5.08 | C(=O)N=N | 4 |
Structure and binding mode of 3dp0_ligand_1_1.mol2(FDBF03310)
Important binding residues for 3dp0_ligand_1_1.mol2(FDBF03310)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3dp0 | PHE59 | -0.49 | -0.29 | -0.78 | 0.14 | -0.63 |
| 3dp0 | LYS62 | -0.26 | -2.48 | -2.74 | 2.44 | -0.31 |
| 3dp0 | ILE64 | -0.69 | 0.05 | -0.64 | -0.11 | -0.75 |
| 3dp0 | ILE98 | -0.45 | -0.01 | -0.46 | -0.10 | -0.55 |
| 3dp0 | TYR100 | -0.64 | -0.08 | -0.72 | 0.04 | -0.68 |
