Binding information for 3dp3_ligand_1_2.mol2(FDBF03310)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3dp3_ligand_1_2.mol2 | 3dp3 | 0.285714 | -5.04 | C(=O)N=N | 4 |
Structure and binding mode of 3dp3_ligand_1_2.mol2(FDBF03310)
Important binding residues for 3dp3_ligand_1_2.mol2(FDBF03310)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3dp3 | PHE59 | -0.33 | -0.27 | -0.6 | 0.15 | -0.45 |
| 3dp3 | ILE64 | -0.66 | 0.03 | -0.63 | -0.13 | -0.75 |
| 3dp3 | ILE98 | -0.84 | 0.14 | -0.7 | -0.28 | -0.97 |
| 3dp3 | TYR100 | -0.52 | -0.04 | -0.56 | 0.01 | -0.56 |
