Binding information for 4j22_ligand_3_6.mol2(FDBF07656)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4j22_ligand_3_6.mol2 | 4j22 | 0.736842 | -6.87 | C(C)NC(=O)c1cccc(c1)Cl | 12 |
Structure and binding mode of 4j22_ligand_3_6.mol2(FDBF07656)
Important binding residues for 4j22_ligand_3_6.mol2(FDBF07656)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4j22 | SER1033 | -0.56 | -0.08 | -0.64 | 0.12 | -0.51 |
| 4j22 | PRO1034 | -0.52 | -0.23 | -0.75 | 0.33 | -0.41 |
| 4j22 | PHE1035 | -1.19 | -0.40 | -1.59 | 0.47 | -1.12 |
| 4j22 | TYR1050 | -1.06 | 0.26 | -0.8 | 0.15 | -0.66 |
| 4j22 | GLY1074 | -0.61 | -0.54 | -1.15 | 0.59 | -0.56 |
| 4j22 | ILE1075 | -1.51 | -0.02 | -1.53 | -0.01 | -1.55 |
