Binding information for 2oi2_ligand_2_20.mol2(FDBF00152)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2oi2_ligand_2_20.mol2 | 2oi2 | 1 | -6.38 | CC(O)(C)CC(=O)O | 8 |
Structure and binding mode of 2oi2_ligand_2_20.mol2(FDBF00152)
Important binding residues for 2oi2_ligand_2_20.mol2(FDBF00152)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2oi2 | GLU19 | -0.78 | 14.35 | 13.57 | -15.65 | -2.08 |
| 2oi2 | HIS20 | -1.41 | -2.29 | -3.7 | 1.68 | -2.02 |
| 2oi2 | VAL22 | -0.57 | -1.90 | -2.47 | 0.87 | -1.60 |
| 2oi2 | VAL23 | -0.96 | -1.09 | -2.05 | 1.01 | -1.04 |
| 2oi2 | PRO131 | -0.54 | -4.30 | -4.84 | 3.05 | -1.78 |
| 2oi2 | SER132 | 1.50 | -16.13 | -14.63 | 12.12 | -2.51 |
| 2oi2 | LEU134 | -0.44 | -3.24 | -3.68 | 2.69 | -0.99 |
| 2oi2 | THR175 | -0.48 | 0.67 | 0.19 | -0.60 | -0.41 |
| 2oi2 | ILE179 | -0.84 | -0.60 | -1.44 | 0.60 | -0.84 |
| 2oi2 | GLY256 | -0.57 | 0.08 | -0.49 | -0.08 | -0.57 |
