Binding information for 2pjt_ligand_3_21.mol2(FDBF02583)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2pjt_ligand_3_21.mol2 | 2pjt | 1 | -6.85 | [S](O)(O)c1ccc(NC)cc1 | 11 |
Structure and binding mode of 2pjt_ligand_3_21.mol2(FDBF02583)
Important binding residues for 2pjt_ligand_3_21.mol2(FDBF02583)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2pjt | ASP154 | -0.03 | -28.09 | -28.12 | 27.68 | -0.43 |
| 2pjt | LEU159 | -0.87 | 1.41 | 0.54 | -1.88 | -1.34 |
| 2pjt | LEU160 | -0.95 | 0.97 | 0.02 | -1.96 | -1.93 |
| 2pjt | ALA161 | 0.42 | -7.14 | -6.72 | 5.23 | -1.48 |
| 2pjt | ASP177 | -0.04 | -26.42 | -26.46 | 26.10 | -0.35 |
| 2pjt | GLU180 | -0.04 | -26.44 | -26.48 | 26.04 | -0.44 |
| 2pjt | VAL194 | -1.05 | -0.41 | -1.46 | 0.71 | -0.75 |
| 2pjt | HIS197 | -1.82 | 2.70 | 0.88 | -2.03 | -1.14 |
| 2pjt | ILE218 | -0.77 | -0.45 | -1.22 | 0.88 | -0.34 |
| 2pjt | TYR219 | -1.48 | 1.01 | -0.47 | -0.80 | -1.26 |
