Binding information for 4j3l_ligand_3_0.mol2(FDBF07656)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4j3l_ligand_3_0.mol2 | 4j3l | 0.736842 | -6.92 | c1(cccc(Cl)c1)C(=O)NCC | 12 |
Structure and binding mode of 4j3l_ligand_3_0.mol2(FDBF07656)
Important binding residues for 4j3l_ligand_3_0.mol2(FDBF07656)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4j3l | SER1033 | -0.55 | -0.06 | -0.61 | 0.08 | -0.53 |
| 4j3l | PRO1034 | -0.56 | -0.22 | -0.78 | 0.28 | -0.50 |
| 4j3l | PHE1035 | -1.33 | -0.36 | -1.69 | 0.44 | -1.26 |
| 4j3l | TYR1050 | -1.08 | 0.25 | -0.83 | 0.07 | -0.76 |
| 4j3l | GLY1074 | -0.61 | -0.54 | -1.15 | 0.60 | -0.55 |
| 4j3l | ILE1075 | -1.79 | -0.07 | -1.86 | 0.04 | -1.83 |
