Binding information for 2pj9_ligand_2_7.mol2(FDBF01628)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2pj9_ligand_2_7.mol2 | 2pj9 | 1 | -5.94 | [S](O)(O)NCC(C)C | 8 |
Structure and binding mode of 2pj9_ligand_2_7.mol2(FDBF01628)
Important binding residues for 2pj9_ligand_2_7.mol2(FDBF01628)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2pj9 | HIS69 | -0.23 | -15.78 | -16.01 | 15.20 | -0.80 |
| 2pj9 | GLU72 | -0.37 | -37.03 | -37.4 | 35.78 | -1.62 |
| 2pj9 | ARG127 | -1.01 | 7.91 | 6.9 | -8.21 | -1.31 |
| 2pj9 | HIS196 | -0.18 | -0.42 | -0.6 | -0.09 | -0.69 |
| 2pj9 | SER197 | -0.61 | -1.95 | -2.56 | 1.94 | -0.62 |
| 2pj9 | ILE247 | -0.39 | 0.66 | 0.27 | -0.70 | -0.43 |
| 2pj9 | TYR248 | -0.41 | -4.22 | -4.63 | 3.66 | -0.97 |
