Binding information for 4h85_ligand_frag_0.mol2(FDBF05977)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4h85_ligand_frag_0.mol2 | 4h85 | 0.4375 | -5.83 | C(Cl)C(=O)O | 5 |
Structure and binding mode of 4h85_ligand_frag_0.mol2(FDBF05977)
Important binding residues for 4h85_ligand_frag_0.mol2(FDBF05977)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4h85 | ARG71 | -0.04 | -27.85 | -27.89 | 27.52 | -0.37 |
| 4h85 | LEU98 | -0.05 | -16.77 | -16.82 | 16.47 | -0.35 |
| 4h85 | TYR99 | 1.07 | 5.98 | 7.05 | -9.21 | -2.15 |
| 4h85 | ARG101 | -0.01 | -27.43 | -27.44 | 27.12 | -0.32 |
| 4h85 | VAL135 | -0.46 | -2.65 | -3.11 | 1.97 | -1.14 |
| 4h85 | SER166 | -0.08 | -19.40 | -19.48 | 19.17 | -0.31 |
| 4h85 | ARG167 | -1.40 | -41.39 | -42.79 | 36.32 | -6.47 |
| 4h85 | ILE170 | -0.46 | -2.18 | -2.64 | 1.60 | -1.03 |
| 4h85 | ARG171 | -0.50 | -40.92 | -41.42 | 33.93 | -7.49 |
