Binding information for 4q4i_ligand_2_30.mol2(FDBF03090)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4q4i_ligand_2_30.mol2 | 4q4i | 1 | -5.82 | C(O)C(=O)NC | 6 |
Structure and binding mode of 4q4i_ligand_2_30.mol2(FDBF03090)
Important binding residues for 4q4i_ligand_2_30.mol2(FDBF03090)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4q4i | ALA262 | -0.34 | -2.42 | -2.76 | 2.24 | -0.53 |
| 4q4i | MET263 | -0.53 | 0.01 | -0.52 | 0.01 | -0.51 |
| 4q4i | HIS297 | -0.85 | -3.03 | -3.88 | 3.04 | -0.85 |
| 4q4i | GLU298 | 2.94 | -14.46 | -11.52 | 9.30 | -2.21 |
| 4q4i | GLU320 | -0.86 | 15.70 | 14.84 | -21.38 | -6.55 |
