Binding information for 4bj8_ligand_3_0.mol2(FDBF01019)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4bj8_ligand_3_0.mol2 | 4bj8 | 0.9375 | -6.54 | C(=O)(O)CCCC | 7 |
Structure and binding mode of 4bj8_ligand_3_0.mol2(FDBF01019)
Important binding residues for 4bj8_ligand_3_0.mol2(FDBF01019)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4bj8 | THR35 | -0.79 | -1.31 | -2.1 | 1.23 | -0.86 |
| 4bj8 | GLU38 | -1.12 | 17.30 | 16.18 | -18.31 | -2.13 |
| 4bj8 | SER39 | 4.67 | -19.68 | -15.01 | 11.54 | -3.47 |
| 4bj8 | ALA43 | -0.72 | -1.93 | -2.65 | 1.44 | -1.21 |
| 4bj8 | ALA44 | -0.68 | -0.44 | -1.12 | 0.64 | -0.49 |
| 4bj8 | TRP70 | -2.12 | -0.41 | -2.53 | 1.43 | -1.10 |
| 4bj8 | SER74 | 0.39 | -11.49 | -11.1 | 10.17 | -0.94 |
| 4bj8 | LEU98 | -1.29 | -1.80 | -3.09 | 1.33 | -1.77 |
| 4bj8 | ARG113 | -0.13 | -42.19 | -42.32 | 41.77 | -0.55 |
| 4bj8 | TRP109 | -0.62 | -14.51 | -15.13 | 14.59 | -0.53 |
