Binding information for 3aje_ligand_frag_1.mol2(FDBF00041)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3aje_ligand_frag_1.mol2 | 3aje | 1 | -5.79 | C(O)C | 3 |
Structure and binding mode of 3aje_ligand_frag_1.mol2(FDBF00041)
Important binding residues for 3aje_ligand_frag_1.mol2(FDBF00041)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3aje | THR34 | -0.82 | 0.13 | -0.69 | -0.31 | -1.00 |
| 3aje | VAL37 | -0.93 | -0.45 | -1.38 | 0.64 | -0.74 |
| 3aje | HIS68 | 0.34 | -2.65 | -2.31 | 0.98 | -1.34 |
| 3aje | ARG122 | -0.25 | -4.93 | -5.18 | 2.23 | -2.95 |
