Binding information for 4x63_ligand_1_2.mol2(FDBF03198)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4x63_ligand_1_2.mol2 | 4x63 | 0.670455 | -7.03 | C1Cc2ccccc2C[N@@H+]1C | 11 |
Structure and binding mode of 4x63_ligand_1_2.mol2(FDBF03198)
Important binding residues for 4x63_ligand_1_2.mol2(FDBF03198)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4x63 | LEU312 | -0.65 | 0.91 | 0.26 | -0.92 | -0.67 |
| 4x63 | TYR324 | -1.02 | -0.56 | -1.58 | 0.81 | -0.77 |
| 4x63 | PHE327 | -3.37 | -1.31 | -4.68 | 1.41 | -3.27 |
| 4x63 | TYR334 | -0.23 | -12.08 | -12.31 | 11.81 | -0.51 |
| 4x63 | SER578 | -1.08 | -4.70 | -5.78 | 5.37 | -0.41 |
| 4x63 | TRP579 | -1.68 | -0.04 | -1.72 | -0.07 | -1.79 |
