Binding information for 1ow4_ligand.mol2(FDBF02583)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1ow4_ligand.mol2 | 1ow4 | 0.704545 | -9.57 | c1(cccc2cccc(S(O)(O)O)c12)Nc1ccccc1 | 22 |
Structure and binding mode of 1ow4_ligand.mol2(FDBF02583)
Important binding residues for 1ow4_ligand.mol2(FDBF02583)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1ow4 | ARG33 | -2.18 | -50.34 | -52.52 | 51.77 | -0.76 |
| 1ow4 | LEU54 | -0.83 | 12.61 | 11.78 | -12.21 | -0.43 |
| 1ow4 | LEU67 | -0.70 | 0.42 | -0.28 | -0.33 | -0.61 |
| 1ow4 | VAL70 | -0.76 | 0.02 | -0.74 | -0.45 | -1.18 |
| 1ow4 | MET71 | -1.33 | 0.65 | -0.68 | -0.47 | -1.15 |
| 1ow4 | LEU74 | -1.13 | -0.91 | -2.04 | 0.75 | -1.29 |
| 1ow4 | TYR75 | 0.58 | -8.48 | -7.9 | 6.99 | -0.91 |
| 1ow4 | THR82 | -0.85 | 0.07 | -0.78 | 0.14 | -0.64 |
| 1ow4 | LYS85 | -1.88 | -33.76 | -35.64 | 32.39 | -3.25 |
| 1ow4 | ALA86 | -1.01 | 0.15 | -0.86 | -0.28 | -1.14 |
| 1ow4 | VAL89 | -1.93 | -1.37 | -3.3 | 0.59 | -2.71 |
| 1ow4 | PHE110 | -1.07 | -14.65 | -15.72 | 14.90 | -0.82 |
| 1ow4 | THR111 | -0.61 | 0.19 | -0.42 | -0.23 | -0.65 |
| 1ow4 | VAL114 | -0.72 | -20.37 | -21.09 | 20.33 | -0.77 |
