Binding information for 1os0_ligand_4_329.mol2(FDBF00227)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1os0_ligand_4_329.mol2 | 1os0 | 1 | -7.28 | [C@H](C)(Cc1ccccc1)C(=O)N | 12 |
Structure and binding mode of 1os0_ligand_4_329.mol2(FDBF00227)
Important binding residues for 1os0_ligand_4_329.mol2(FDBF00227)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1os0 | VAL139 | -1.20 | -0.40 | -1.6 | 0.02 | -1.58 |
| 1os0 | GLU166 | -0.31 | 4.12 | 3.81 | -5.84 | -2.03 |
| 1os0 | ILE188 | -0.71 | 0.13 | -0.58 | 0.01 | -0.57 |
| 1os0 | GLY189 | -0.44 | 0.01 | -0.43 | 0.01 | -0.42 |
| 1os0 | LEU202 | -1.12 | -0.14 | -1.26 | 0.06 | -1.19 |
| 1os0 | ARG203 | 0.04 | -12.45 | -12.41 | 8.40 | -4.01 |
