Binding information for 1uwh_ligand.mol2(FDBF00874)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1uwh_ligand.mol2 | 1uwh | 0.7 | -10.50 | c1c(ccc(c1C(F)(F)F)Cl)NC(=O)Nc1ccc(cc1)Oc1ccnc(c1)C(=O)NC | 33 |
Structure and binding mode of 1uwh_ligand.mol2(FDBF00874)
Important binding residues for 1uwh_ligand.mol2(FDBF00874)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1uwh | VAL470 | -0.92 | 0.14 | -0.78 | -0.35 | -1.13 |
| 1uwh | ALA480 | -1.25 | -0.34 | -1.59 | 0.35 | -1.25 |
| 1uwh | GLU500 | -1.26 | -15.40 | -16.66 | 13.69 | -2.97 |
| 1uwh | VAL503 | -0.83 | 1.44 | 0.61 | -0.95 | -0.34 |
| 1uwh | LEU504 | -1.84 | 0.51 | -1.33 | -0.43 | -1.76 |
| 1uwh | ILE512 | -0.52 | -0.49 | -1.01 | 0.40 | -0.60 |
| 1uwh | LEU513 | -2.06 | 0.05 | -2.01 | 0.06 | -1.96 |
| 1uwh | TRP530 | -2.82 | -0.37 | -3.19 | 0.66 | -2.52 |
| 1uwh | CYS531 | -0.06 | -3.42 | -3.48 | 2.74 | -0.74 |
| 1uwh | LEU566 | -0.75 | 1.12 | 0.37 | -1.04 | -0.67 |
| 1uwh | HIS573 | -1.13 | -0.75 | -1.88 | 1.23 | -0.66 |
| 1uwh | PHE582 | -1.04 | -1.70 | -2.74 | 1.89 | -0.85 |
| 1uwh | ILE591 | -0.58 | 0.26 | -0.32 | -0.10 | -0.43 |
| 1uwh | GLY592 | -1.19 | -0.86 | -2.05 | 0.69 | -1.36 |
| 1uwh | ASP593 | -2.91 | -3.50 | -6.41 | 4.01 | -2.40 |
| 1uwh | PHE594 | -2.06 | -0.28 | -2.34 | 0.58 | -1.76 |
