Binding information for 4x61_ligand_1_2.mol2(FDBF03198)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4x61_ligand_1_2.mol2 | 4x61 | 0.670455 | -6.93 | C[N@@H+]1CCc2ccccc2C1 | 11 |
Structure and binding mode of 4x61_ligand_1_2.mol2(FDBF03198)
Important binding residues for 4x61_ligand_1_2.mol2(FDBF03198)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4x61 | TYR324 | -0.97 | -0.21 | -1.18 | 0.47 | -0.71 |
| 4x61 | PHE327 | -3.35 | -1.11 | -4.46 | 1.31 | -3.15 |
| 4x61 | TYR334 | -0.24 | -12.21 | -12.45 | 12.05 | -0.40 |
| 4x61 | SER578 | -1.24 | -4.63 | -5.87 | 5.55 | -0.32 |
| 4x61 | TRP579 | -1.60 | -0.09 | -1.69 | 0.01 | -1.67 |
