Binding information for 2pjt_ligand_4_35.mol2(FDBF02585)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2pjt_ligand_4_35.mol2 | 2pjt | 0.906977 | -6.89 | S(=O)(=O)(C)c1ccc(NC)cc1 | 12 |
Structure and binding mode of 2pjt_ligand_4_35.mol2(FDBF02585)
Important binding residues for 2pjt_ligand_4_35.mol2(FDBF02585)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2pjt | LEU159 | -1.08 | -1.34 | -2.42 | 0.79 | -1.64 |
| 2pjt | LEU160 | -1.88 | -2.17 | -4.05 | 1.31 | -2.74 |
| 2pjt | VAL194 | -1.05 | -0.16 | -1.21 | 0.32 | -0.89 |
| 2pjt | HIS197 | -1.85 | -0.31 | -2.16 | 0.90 | -1.26 |
| 2pjt | ILE218 | -0.79 | -0.59 | -1.38 | 0.83 | -0.56 |
| 2pjt | TYR219 | -1.49 | 0.09 | -1.4 | 0.05 | -1.35 |
