Binding information for 5dgw_ligand_frag_8.mol2(FDBF07554)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5dgw_ligand_frag_8.mol2 | 5dgw | 0.666667 | -6.39 | C1[C@H]2[C@@H](OCC1)OC[C@@H]2[NH3+] | 10 |
Structure and binding mode of 5dgw_ligand_frag_8.mol2(FDBF07554)
Important binding residues for 5dgw_ligand_frag_8.mol2(FDBF07554)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 5dgw | ILE50 | -0.44 | 0.02 | -0.42 | -0.03 | -0.45 |
| 5dgw | ALA28 | -1.05 | 0.79 | -0.26 | -1.43 | -1.69 |
| 5dgw | ASP29 | -1.48 | -28.28 | -29.76 | 27.89 | -1.87 |
| 5dgw | ASP30 | -1.56 | -22.78 | -24.34 | 23.88 | -0.46 |
| 5dgw | VAL32 | -0.49 | -13.41 | -13.9 | 13.48 | -0.42 |
| 5dgw | GLY48 | -0.37 | -6.44 | -6.81 | 5.75 | -1.06 |
| 5dgw | GLY49 | -0.44 | -0.95 | -1.39 | 0.96 | -0.43 |
