Binding information for 4xii_ligand_3_34.mol2(FDBF06535)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4xii_ligand_3_34.mol2 | 4xii | 0.863636 | -5.12 | C(COC)NC=O | 7 |
Structure and binding mode of 4xii_ligand_3_34.mol2(FDBF06535)
Important binding residues for 4xii_ligand_3_34.mol2(FDBF06535)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4xii | TRP82 | -1.28 | 0.47 | -0.81 | -0.09 | -0.90 |
| 4xii | GLY115 | -0.27 | 0.22 | -0.05 | -0.40 | -0.45 |
| 4xii | HIS438 | -1.01 | -0.33 | -1.34 | 0.87 | -0.47 |
| 4xii | GLY439 | -0.41 | 0.15 | -0.26 | -0.10 | -0.35 |
