Binding information for 1uwh_ligand_2_0.mol2(FDBF00873)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1uwh_ligand_2_0.mol2 | 1uwh | 1 | -8.60 | c1(ccccc1)NC(=O)Nc1ccc(cc1)Cl | 17 |
Structure and binding mode of 1uwh_ligand_2_0.mol2(FDBF00873)
Important binding residues for 1uwh_ligand_2_0.mol2(FDBF00873)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1uwh | VAL470 | -0.49 | 0.07 | -0.42 | -0.18 | -0.60 |
| 1uwh | ALA480 | -0.44 | 0.04 | -0.4 | 0.01 | -0.39 |
| 1uwh | GLU500 | -1.25 | -12.45 | -13.7 | 11.12 | -2.58 |
| 1uwh | VAL503 | -0.67 | 0.11 | -0.56 | -0.04 | -0.59 |
| 1uwh | LEU504 | -1.57 | 0.23 | -1.34 | -0.28 | -1.62 |
| 1uwh | LEU513 | -1.36 | -0.40 | -1.76 | 0.28 | -1.48 |
| 1uwh | THR528 | -1.10 | -1.35 | -2.45 | 1.86 | -0.59 |
| 1uwh | HIS573 | -0.81 | -0.33 | -1.14 | 0.62 | -0.51 |
| 1uwh | GLY592 | -1.01 | -1.70 | -2.71 | 1.02 | -1.69 |
| 1uwh | ASP593 | -2.75 | -1.72 | -4.47 | 2.19 | -2.28 |
| 1uwh | PHE594 | -0.94 | -0.10 | -1.04 | 0.48 | -0.56 |
