Binding information for 2pj1_ligand_2_15.mol2(FDBF07594)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2pj1_ligand_2_15.mol2 | 2pj1 | 1 | -6.18 | C(NC(=O)O)C(C)C | 8 |
Structure and binding mode of 2pj1_ligand_2_15.mol2(FDBF07594)
Important binding residues for 2pj1_ligand_2_15.mol2(FDBF07594)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2pj1 | HIS69 | -0.22 | 18.20 | 17.98 | -18.30 | -0.32 |
| 2pj1 | ARG71 | -0.46 | -56.23 | -56.69 | 52.76 | -3.92 |
| 2pj1 | ARG127 | -0.71 | -22.66 | -23.37 | 21.22 | -2.15 |
| 2pj1 | HIS196 | -0.22 | 0.47 | 0.25 | -1.10 | -0.85 |
| 2pj1 | SER197 | -0.70 | 2.39 | 1.69 | -2.24 | -0.54 |
| 2pj1 | PHE279 | -0.82 | 13.14 | 12.32 | -12.90 | -0.58 |
