Binding information for 4mwv_ligand_2_5.mol2(FDBF01761)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4mwv_ligand_2_5.mol2 | 4mwv | 0.869565 | -6.45 | C(C)[C@H]1CC[C@@H]([C@H]1O)C(=O)O | 11 |
Structure and binding mode of 4mwv_ligand_2_5.mol2(FDBF01761)
Important binding residues for 4mwv_ligand_2_5.mol2(FDBF01761)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4mwv | ARG119 | 0.06 | -58.14 | -58.08 | 50.64 | -7.44 |
| 4mwv | ARG157 | -0.07 | -6.01 | -6.08 | 5.76 | -0.32 |
| 4mwv | ARG226 | -0.38 | -15.58 | -15.96 | 15.25 | -0.71 |
| 4mwv | ARG294 | -1.14 | -52.64 | -53.78 | 48.83 | -4.95 |
| 4mwv | VAL350 | -0.14 | -1.55 | -1.69 | 1.34 | -0.34 |
| 4mwv | ARG372 | 2.38 | -41.79 | -39.41 | 28.43 | -10.97 |
