Binding information for 2pj8_ligand_2_15.mol2(FDBF01628)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2pj8_ligand_2_15.mol2 | 2pj8 | 1 | -6.03 | [S](O)(O)NCC(C)C | 8 |
Structure and binding mode of 2pj8_ligand_2_15.mol2(FDBF01628)
Important binding residues for 2pj8_ligand_2_15.mol2(FDBF01628)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2pj8 | HIS69 | -0.23 | -15.99 | -16.22 | 15.36 | -0.86 |
| 2pj8 | GLU72 | -0.47 | -38.51 | -38.98 | 37.16 | -1.82 |
| 2pj8 | ARG127 | -0.93 | 7.62 | 6.69 | -7.54 | -0.85 |
| 2pj8 | HIS196 | -0.21 | -0.39 | -0.6 | -0.13 | -0.73 |
| 2pj8 | SER197 | -0.67 | -2.51 | -3.18 | 2.67 | -0.52 |
| 2pj8 | ILE247 | -0.45 | 0.55 | 0.1 | -0.61 | -0.51 |
