Binding information for 4pow_ligand_3_3.mol2(FDBF00062)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4pow_ligand_3_3.mol2 | 4pow | 1 | -6.58 | C(C)CCC(=O)O | 7 |
Structure and binding mode of 4pow_ligand_3_3.mol2(FDBF00062)
Important binding residues for 4pow_ligand_3_3.mol2(FDBF00062)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4pow | TRP77 | -1.24 | 14.71 | 13.47 | -13.86 | -0.39 |
| 4pow | MET96 | -0.64 | -5.12 | -5.76 | 3.49 | -2.27 |
| 4pow | GLY97 | -0.10 | -3.84 | -3.94 | 1.48 | -2.46 |
| 4pow | ARG102 | 1.67 | -41.37 | -39.7 | 27.15 | -12.55 |
| 4pow | THR168 | -1.34 | -8.61 | -9.95 | 4.85 | -5.10 |
| 4pow | SER169 | -0.09 | -11.37 | -11.46 | 10.26 | -1.19 |
