Binding information for 2pj2_ligand_2_30.mol2(FDBF07594)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2pj2_ligand_2_30.mol2 | 2pj2 | 1 | -6.13 | C(C)(C)CNC(=O)O | 8 |
Structure and binding mode of 2pj2_ligand_2_30.mol2(FDBF07594)
Important binding residues for 2pj2_ligand_2_30.mol2(FDBF07594)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2pj2 | ARG71 | -0.48 | -58.13 | -58.61 | 54.27 | -4.34 |
| 2pj2 | ARG127 | -0.74 | -22.57 | -23.31 | 21.37 | -1.94 |
| 2pj2 | HIS196 | -0.21 | 0.51 | 0.3 | -1.11 | -0.80 |
| 2pj2 | SER197 | -0.76 | 2.61 | 1.85 | -2.31 | -0.45 |
