Binding information for 3i6o_ligand_3_53.mol2(FDBF02928)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3i6o_ligand_3_53.mol2 | 3i6o | 0.909091 | -6.71 | N(C(=O)O)CCc1ccccc1 | 12 |
Structure and binding mode of 3i6o_ligand_3_53.mol2(FDBF02928)
Important binding residues for 3i6o_ligand_3_53.mol2(FDBF02928)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3i6o | GLY27 | -1.10 | 1.13 | 0.03 | -0.53 | -0.50 |
| 3i6o | ALA28 | -0.92 | -3.35 | -4.27 | 2.61 | -1.66 |
| 3i6o | GLY49 | -0.69 | -3.28 | -3.97 | 2.75 | -1.23 |
| 3i6o | ILE50 | -1.05 | -1.67 | -2.72 | 1.96 | -0.76 |
| 3i6o | ILE84 | -0.25 | -0.36 | -0.61 | 0.30 | -0.31 |
| 3i6o | LEU123 | -0.59 | -14.12 | -14.71 | 14.13 | -0.58 |
| 3i6o | ILE150 | -0.64 | -0.88 | -1.52 | 0.51 | -1.01 |
| 3i6o | PRO181 | -0.61 | -1.43 | -2.04 | 1.41 | -0.62 |
| 3i6o | VAL182 | -0.97 | 0.43 | -0.54 | -0.41 | -0.94 |
| 3i6o | ILE184 | -0.90 | -0.49 | -1.39 | 0.36 | -1.03 |
