Binding information for 4xx3_ligand_2_9.mol2(FDBF04331)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4xx3_ligand_2_9.mol2 | 4xx3 | 1 | -6.33 | C(=O)(N)c1cc(ccc1)C | 10 |
Structure and binding mode of 4xx3_ligand_2_9.mol2(FDBF04331)
Important binding residues for 4xx3_ligand_2_9.mol2(FDBF04331)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4xx3 | THR151 | -1.23 | -0.25 | -1.48 | 0.50 | -0.98 |
| 4xx3 | GLY294 | -0.09 | -3.07 | -3.16 | 2.25 | -0.91 |
| 4xx3 | ALA295 | -1.42 | -0.63 | -2.05 | 0.70 | -1.35 |
| 4xx3 | MET369 | -0.63 | -0.48 | -1.11 | 0.71 | -0.41 |
