Binding information for 2pj0_ligand_2_15.mol2(FDBF07594)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2pj0_ligand_2_15.mol2 | 2pj0 | 1 | -6.13 | OC(=O)NCC(C)C | 8 |
Structure and binding mode of 2pj0_ligand_2_15.mol2(FDBF07594)
Important binding residues for 2pj0_ligand_2_15.mol2(FDBF07594)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2pj0 | HIS69 | -0.21 | 17.07 | 16.86 | -17.18 | -0.32 |
| 2pj0 | ARG71 | -0.44 | -53.41 | -53.85 | 50.79 | -3.06 |
| 2pj0 | GLU72 | -0.44 | 39.83 | 39.39 | -39.70 | -0.32 |
| 2pj0 | ARG127 | -0.65 | -22.94 | -23.59 | 21.07 | -2.52 |
| 2pj0 | HIS196 | -0.22 | 0.40 | 0.18 | -1.03 | -0.85 |
| 2pj0 | SER197 | -0.67 | 2.15 | 1.48 | -2.06 | -0.58 |
| 2pj0 | ILE247 | -0.28 | -0.36 | -0.64 | 0.28 | -0.36 |
| 2pj0 | PHE279 | -0.91 | 12.76 | 11.85 | -12.55 | -0.70 |
