Binding information for 1uwh_ligand_2_4.mol2(FDBF00872)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1uwh_ligand_2_4.mol2 | 1uwh | 1 | -7.32 | C(=O)(Nc1cc(c(cc1)Cl)C(F)(F)F)N | 15 |
Structure and binding mode of 1uwh_ligand_2_4.mol2(FDBF00872)
Important binding residues for 1uwh_ligand_2_4.mol2(FDBF00872)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1uwh | GLU500 | -0.94 | -14.14 | -15.08 | 12.35 | -2.73 |
| 1uwh | VAL503 | -0.83 | 0.73 | -0.1 | -0.31 | -0.41 |
| 1uwh | LEU504 | -1.75 | 0.44 | -1.31 | -0.39 | -1.70 |
| 1uwh | ILE512 | -0.50 | -0.52 | -1.02 | 0.46 | -0.56 |
| 1uwh | LEU513 | -0.66 | -0.16 | -0.82 | 0.13 | -0.69 |
| 1uwh | LEU566 | -0.74 | 1.48 | 0.74 | -1.40 | -0.66 |
| 1uwh | HIS573 | -1.12 | -0.78 | -1.9 | 1.22 | -0.67 |
| 1uwh | ILE591 | -0.54 | 0.28 | -0.26 | -0.11 | -0.37 |
| 1uwh | GLY592 | -1.06 | -1.13 | -2.19 | 0.90 | -1.30 |
| 1uwh | ASP593 | -2.42 | -2.98 | -5.4 | 3.04 | -2.36 |
