Binding information for 1uwh_ligand_3_16.mol2(FDBF00874)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1uwh_ligand_3_16.mol2 | 1uwh | 1 | -8.03 | O(c1ccccc1)c1ccnc(C(=O)NC)c1 | 17 |
Structure and binding mode of 1uwh_ligand_3_16.mol2(FDBF00874)
Important binding residues for 1uwh_ligand_3_16.mol2(FDBF00874)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1uwh | VAL470 | -0.91 | 0.06 | -0.85 | -0.28 | -1.13 |
| 1uwh | ALA480 | -1.25 | -0.33 | -1.58 | 0.32 | -1.25 |
| 1uwh | LYS482 | -1.00 | 0.33 | -0.67 | -0.31 | -0.98 |
| 1uwh | LEU513 | -1.41 | 0.22 | -1.19 | -0.13 | -1.33 |
| 1uwh | TRP530 | -2.81 | -0.41 | -3.22 | 0.67 | -2.54 |
| 1uwh | CYS531 | -0.06 | -3.46 | -3.52 | 2.77 | -0.75 |
| 1uwh | PHE582 | -1.03 | -0.32 | -1.35 | 0.41 | -0.94 |
| 1uwh | PHE594 | -1.71 | -0.39 | -2.1 | 0.56 | -1.54 |
