Binding information for 4x3u_ligand_1_7.mol2(FDBF00497)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4x3u_ligand_1_7.mol2 | 4x3u | 0.8 | -6.70 | c1(ccccc1C)NC=O | 10 |
Structure and binding mode of 4x3u_ligand_1_7.mol2(FDBF00497)
Important binding residues for 4x3u_ligand_1_7.mol2(FDBF00497)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4x3u | GLU46 | -1.07 | 1.13 | 0.06 | -0.52 | -0.45 |
| 4x3u | HIS47 | -2.62 | -0.37 | -2.99 | 1.32 | -1.66 |
| 4x3u | LEU49 | -0.49 | 0.68 | 0.19 | -0.61 | -0.42 |
| 4x3u | TRP35 | -0.57 | -0.33 | -0.9 | 0.47 | -0.43 |
| 4x3u | TYR39 | -2.18 | -3.49 | -5.67 | 2.64 | -3.04 |
| 4x3u | THR41 | -0.92 | -0.73 | -1.65 | 0.66 | -0.99 |
