Binding information for 4ca8_ligand_2_50.mol2(FDBF01132)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4ca8_ligand_2_50.mol2 | 4ca8 | 1 | -5.66 | C(C)NC(=O)O | 6 |
Structure and binding mode of 4ca8_ligand_2_50.mol2(FDBF01132)
Important binding residues for 4ca8_ligand_2_50.mol2(FDBF01132)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4ca8 | SER339 | -0.55 | -7.94 | -8.49 | 4.53 | -3.96 |
| 4ca8 | ALA340 | 0.07 | -0.64 | -0.57 | -1.98 | -2.55 |
| 4ca8 | HIS371 | -1.10 | -6.99 | -8.09 | 6.70 | -1.38 |
| 4ca8 | GLU395 | -0.37 | 29.76 | 29.39 | -30.05 | -0.65 |
| 4ca8 | ARG506 | -0.15 | -35.28 | -35.43 | 34.99 | -0.45 |
