Binding information for 5dgw_ligand_1_11.mol2(FDBF07557)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5dgw_ligand_1_11.mol2 | 5dgw | 0.635135 | -6.51 | C(C)[NH2+][C@@H]1[C@H]2CCCO[C@H]2OC1 | 12 |
Structure and binding mode of 5dgw_ligand_1_11.mol2(FDBF07557)
Important binding residues for 5dgw_ligand_1_11.mol2(FDBF07557)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 5dgw | ILE50 | -0.45 | -0.00 | -0.45 | -0.01 | -0.46 |
| 5dgw | ALA28 | -1.06 | 0.67 | -0.39 | -1.39 | -1.78 |
| 5dgw | ASP29 | -1.55 | -27.75 | -29.3 | 27.65 | -1.65 |
| 5dgw | ASP30 | -1.58 | -22.19 | -23.77 | 23.41 | -0.35 |
| 5dgw | VAL32 | -0.50 | -13.16 | -13.66 | 13.25 | -0.40 |
| 5dgw | GLY48 | -0.79 | -5.71 | -6.5 | 5.47 | -1.04 |
| 5dgw | GLY49 | -0.51 | -1.01 | -1.52 | 1.04 | -0.48 |
