Binding information for 4rak_ligand_1_0.mol2(FDBF00381)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4rak_ligand_1_0.mol2 | 4rak | 1 | -6.96 | CS(=O)(=O)c1ccccc1 | 10 |
Structure and binding mode of 4rak_ligand_1_0.mol2(FDBF00381)
Important binding residues for 4rak_ligand_1_0.mol2(FDBF00381)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4rak | LEU274 | -1.19 | -1.62 | -2.81 | 1.09 | -1.72 |
| 4rak | ALA275 | -0.46 | -0.18 | -0.64 | 0.16 | -0.49 |
| 4rak | ILE277 | -0.88 | 0.29 | -0.59 | 0.13 | -0.46 |
| 4rak | SER278 | -1.60 | 0.59 | -1.01 | 0.43 | -0.58 |
| 4rak | MET312 | -1.04 | -0.45 | -1.49 | 0.41 | -1.07 |
| 4rak | GLU315 | -0.80 | -0.33 | -1.13 | 0.48 | -0.65 |
| 4rak | ARG319 | -0.75 | -2.19 | -2.94 | 2.04 | -0.89 |
| 4rak | PHE329 | -2.49 | -2.03 | -4.52 | 1.07 | -3.45 |
| 4rak | LEU330 | -0.89 | -1.45 | -2.34 | 0.66 | -1.69 |
