Binding information for 3e4a_ligand_3_11.mol2(FDBF00026)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3e4a_ligand_3_11.mol2 | 3e4a | 1 | -6.03 | CC(C)C(=O)N | 6 |
Structure and binding mode of 3e4a_ligand_3_11.mol2(FDBF00026)
Important binding residues for 3e4a_ligand_3_11.mol2(FDBF00026)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3e4a | PHE115 | -0.48 | -0.05 | -0.53 | 0.09 | -0.43 |
| 3e4a | GLU189 | -0.20 | 2.16 | 1.96 | -3.57 | -1.61 |
| 3e4a | ARG824 | 0.13 | -12.11 | -11.98 | 9.11 | -2.87 |
| 3e4a | TYR831 | -0.95 | 0.41 | -0.54 | 0.14 | -0.41 |
