Binding information for 4dk8_ligand_3_34.mol2(FDBF02832)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4dk8_ligand_3_34.mol2 | 4dk8 | 1 | -6.09 | C1CCC[NH+]1CCOC | 9 |
Structure and binding mode of 4dk8_ligand_3_34.mol2(FDBF02832)
Important binding residues for 4dk8_ligand_3_34.mol2(FDBF02832)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4dk8 | PHE271 | -1.87 | -0.70 | -2.57 | 0.82 | -1.75 |
| 4dk8 | LEU274 | -1.36 | 0.66 | -0.7 | -0.43 | -1.13 |
| 4dk8 | ALA275 | -1.00 | 0.19 | -0.81 | -0.30 | -1.11 |
| 4dk8 | SER278 | -0.50 | -0.05 | -0.55 | 0.21 | -0.34 |
| 4dk8 | MET312 | -1.20 | -0.47 | -1.67 | 0.06 | -1.60 |
| 4dk8 | ARG319 | -0.38 | -1.08 | -1.46 | 1.02 | -0.44 |
| 4dk8 | PHE329 | -1.70 | 0.22 | -1.48 | 0.87 | -0.60 |
| 4dk8 | TYR335 | -0.57 | -0.09 | -0.66 | 0.20 | -0.46 |
