Binding information for 3ihz_ligand_2_18.mol2(FDBF00748)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3ihz_ligand_2_18.mol2 | 3ihz | 0.704545 | -6.63 | O(C)[C@@H]1C[C@@H](CC[C@H]1O)/C=C\C | 12 |
Structure and binding mode of 3ihz_ligand_2_18.mol2(FDBF00748)
Important binding residues for 3ihz_ligand_2_18.mol2(FDBF00748)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3ihz | ILE74 | -0.85 | 0.01 | -0.84 | 0.00 | -0.84 |
| 3ihz | PHE54 | -0.76 | -0.17 | -0.93 | 0.58 | -0.36 |
| 3ihz | CYS105 | -0.55 | -4.20 | -4.75 | 2.66 | -2.09 |
| 3ihz | GLY106 | -1.08 | -1.58 | -2.66 | 1.20 | -1.45 |
| 3ihz | GLU107 | -0.51 | 1.47 | 0.96 | -1.30 | -0.34 |
| 3ihz | SER108 | -0.36 | -1.45 | -1.81 | 0.93 | -0.87 |
| 3ihz | ILE109 | -1.14 | -0.02 | -1.16 | 0.11 | -1.05 |
