Binding information for 3dp2_ligand_1_1.mol2(FDBF03310)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3dp2_ligand_1_1.mol2 | 3dp2 | 0.285714 | -5.05 | N(=N)C=O | 4 |
Structure and binding mode of 3dp2_ligand_1_1.mol2(FDBF03310)
Important binding residues for 3dp2_ligand_1_1.mol2(FDBF03310)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3dp2 | PHE59 | -0.38 | -0.06 | -0.44 | 0.03 | -0.40 |
| 3dp2 | ILE64 | -0.60 | 0.05 | -0.55 | -0.12 | -0.67 |
| 3dp2 | ILE98 | -0.48 | -0.01 | -0.49 | -0.09 | -0.57 |
| 3dp2 | TYR100 | -0.70 | -0.15 | -0.85 | 0.07 | -0.78 |
