Binding information for 3at3_ligand_1_4.mol2(FDBF07402)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3at3_ligand_1_4.mol2 | 3at3 | 1 | -5.89 | [NH3+]C1CCCC1 | 6 |
Structure and binding mode of 3at3_ligand_1_4.mol2(FDBF07402)
Important binding residues for 3at3_ligand_1_4.mol2(FDBF07402)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3at3 | GLY46 | -0.51 | 0.25 | -0.26 | -0.07 | -0.33 |
| 3at3 | MET163 | -0.33 | 0.69 | 0.36 | -0.69 | -0.33 |
