Binding information for 2pjt_ligand_2_18.mol2(FDBF00381)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2pjt_ligand_2_18.mol2 | 2pjt | 1 | -6.63 | S(=O)(=O)(C)c1ccccc1 | 10 |
Structure and binding mode of 2pjt_ligand_2_18.mol2(FDBF00381)
Important binding residues for 2pjt_ligand_2_18.mol2(FDBF00381)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2pjt | LEU159 | -1.08 | -1.19 | -2.27 | 0.71 | -1.56 |
| 2pjt | LEU160 | -1.81 | -1.89 | -3.7 | 1.19 | -2.51 |
| 2pjt | VAL194 | -0.59 | -0.15 | -0.74 | 0.27 | -0.47 |
| 2pjt | HIS197 | -1.34 | -0.05 | -1.39 | 0.31 | -1.09 |
| 2pjt | ILE218 | -0.63 | -0.05 | -0.68 | 0.34 | -0.34 |
| 2pjt | TYR219 | -0.93 | -0.08 | -1.01 | -0.03 | -1.04 |
