Binding information for 1i8j_ligand_frag_0.mol2(FDBF00004)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1i8j_ligand_frag_0.mol2 | 1i8j | 1 | -5.92 | CC(=O)O | 4 |
Structure and binding mode of 1i8j_ligand_frag_0.mol2(FDBF00004)
Important binding residues for 1i8j_ligand_frag_0.mol2(FDBF00004)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1i8j | TYR200 | -0.80 | -0.91 | -1.71 | -0.50 | -2.21 |
| 1i8j | PRO202 | -0.11 | -1.75 | -1.86 | 1.35 | -0.51 |
| 1i8j | PHE203 | -0.48 | -2.81 | -3.29 | 2.26 | -1.04 |
| 1i8j | TYR269 | -0.71 | -20.65 | -21.36 | 20.31 | -1.05 |
| 1i8j | GLN270 | -0.10 | -0.15 | -0.25 | -0.26 | -0.52 |
| 1i8j | VAL271 | -0.26 | -8.05 | -8.31 | 2.11 | -6.19 |
| 1i8j | SER272 | 2.31 | -20.21 | -17.9 | 11.67 | -6.23 |
