Binding information for 2pj7_ligand_2_7.mol2(FDBF01628)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2pj7_ligand_2_7.mol2 | 2pj7 | 1 | -5.95 | C(C)(C)CN[S](O)O | 8 |
Structure and binding mode of 2pj7_ligand_2_7.mol2(FDBF01628)
Important binding residues for 2pj7_ligand_2_7.mol2(FDBF01628)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2pj7 | HIS69 | -0.22 | -16.84 | -17.06 | 16.09 | -0.97 |
| 2pj7 | GLU72 | -0.48 | -39.52 | -40 | 38.04 | -1.97 |
| 2pj7 | HIS196 | -0.20 | -0.56 | -0.76 | 0.03 | -0.73 |
| 2pj7 | SER197 | -0.71 | -2.27 | -2.98 | 2.27 | -0.71 |
| 2pj7 | ILE247 | -0.36 | 0.62 | 0.26 | -0.68 | -0.42 |
| 2pj7 | TYR248 | -0.62 | -2.54 | -3.16 | 2.61 | -0.55 |
| 2pj7 | PHE279 | -0.60 | -13.14 | -13.74 | 12.92 | -0.82 |
