Binding information for 1uwh_ligand_1_4.mol2(FDBF00870)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1uwh_ligand_1_4.mol2 | 1uwh | 1 | -6.66 | N(C(=O)c1ncccc1)C | 10 |
Structure and binding mode of 1uwh_ligand_1_4.mol2(FDBF00870)
Important binding residues for 1uwh_ligand_1_4.mol2(FDBF00870)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1uwh | ILE462 | -0.43 | -1.77 | -2.2 | 1.90 | -0.31 |
| 1uwh | VAL470 | -0.36 | 0.24 | -0.12 | -0.35 | -0.46 |
| 1uwh | ALA480 | -0.73 | -0.06 | -0.79 | 0.02 | -0.77 |
| 1uwh | LEU513 | -0.57 | 0.27 | -0.3 | -0.13 | -0.43 |
| 1uwh | TRP530 | -2.71 | -0.34 | -3.05 | 0.63 | -2.42 |
| 1uwh | CYS531 | 0.05 | -3.42 | -3.37 | 2.71 | -0.66 |
| 1uwh | PHE582 | -0.99 | -0.47 | -1.46 | 0.56 | -0.90 |
| 1uwh | PHE594 | -1.02 | -0.06 | -1.08 | 0.16 | -0.92 |
