Binding information for 4gjd_ligand_2_44.mol2(FDBF00826)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4gjd_ligand_2_44.mol2 | 4gjd | 0.666667 | -5.69 | O(C)CC | 4 |
Structure and binding mode of 4gjd_ligand_2_44.mol2(FDBF00826)
Important binding residues for 4gjd_ligand_2_44.mol2(FDBF00826)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4gjd | GLN13 | -0.95 | -0.96 | -1.91 | 0.25 | -1.66 |
| 4gjd | TYR14 | -1.00 | -0.75 | -1.75 | 0.60 | -1.15 |
| 4gjd | VAL30 | -0.58 | -0.15 | -0.73 | -0.04 | -0.78 |
| 4gjd | ALA218 | -0.71 | -0.34 | -1.05 | 0.59 | -0.45 |
| 4gjd | SER219 | -0.71 | -0.18 | -0.89 | 0.57 | -0.32 |
