Binding information for 4x3u_ligand_1_2.mol2(FDBF00497)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4x3u_ligand_1_2.mol2 | 4x3u | 0.8 | -6.70 | c1cc(c(cc1)C)NC=O | 10 |
Structure and binding mode of 4x3u_ligand_1_2.mol2(FDBF00497)
Important binding residues for 4x3u_ligand_1_2.mol2(FDBF00497)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4x3u | TRP35 | -0.56 | -0.34 | -0.9 | 0.44 | -0.45 |
| 4x3u | TYR39 | -2.11 | -3.52 | -5.63 | 2.77 | -2.86 |
| 4x3u | THR41 | -0.94 | -0.78 | -1.72 | 0.66 | -1.06 |
| 4x3u | HIS47 | -2.73 | 0.66 | -2.07 | 0.89 | -1.18 |
| 4x3u | LEU49 | -0.51 | 0.62 | 0.11 | -0.52 | -0.41 |
