Binding information for 4mwx_ligand_frag_0.mol2(FDBF06806)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4mwx_ligand_frag_0.mol2 | 4mwx | 0.686567 | -5.96 | C(=O)(O)[C@H]1C=CCCO1 | 9 |
Structure and binding mode of 4mwx_ligand_frag_0.mol2(FDBF06806)
Important binding residues for 4mwx_ligand_frag_0.mol2(FDBF06806)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4mwx | ARG119 | 0.27 | -59.54 | -59.27 | 52.11 | -7.15 |
| 4mwx | ARG226 | -0.15 | -15.29 | -15.44 | 15.07 | -0.37 |
| 4mwx | LYS294 | -0.24 | -15.13 | -15.37 | 14.72 | -0.65 |
| 4mwx | VAL350 | -0.12 | -1.56 | -1.68 | 1.37 | -0.31 |
| 4mwx | ARG372 | 0.92 | -40.14 | -39.22 | 29.54 | -9.68 |
