Binding information for 3as2_ligand_3_31.mol2(FDBF00743)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3as2_ligand_3_31.mol2 | 3as2 | 0.875 | -6.14 | C(=O)(C)CCC | 6 |
Structure and binding mode of 3as2_ligand_3_31.mol2(FDBF00743)
Important binding residues for 3as2_ligand_3_31.mol2(FDBF00743)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3as2 | PHE316 | -0.73 | 0.87 | 0.14 | -0.92 | -0.78 |
| 3as2 | GLY367 | -0.71 | -0.73 | -1.44 | 0.62 | -0.82 |
| 3as2 | LYS370 | -0.74 | -7.83 | -8.57 | 8.12 | -0.45 |
| 3as2 | PHE393 | -0.69 | 0.16 | -0.53 | 0.21 | -0.32 |
| 3as2 | TYR435 | -1.67 | -0.19 | -1.86 | 0.34 | -1.52 |
