Binding information for 2pj8_ligand_2_33.mol2(FDBF00737)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2pj8_ligand_2_33.mol2 | 2pj8 | 0.766667 | -7.45 | c1(ccccc1)[C@H](C)C(=O)O | 11 |
Structure and binding mode of 2pj8_ligand_2_33.mol2(FDBF00737)
Important binding residues for 2pj8_ligand_2_33.mol2(FDBF00737)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2pj8 | HIS69 | 0.48 | 11.78 | 12.26 | -13.29 | -1.03 |
| 2pj8 | GLU72 | -0.12 | 35.34 | 35.22 | -36.02 | -0.80 |
| 2pj8 | ARG127 | -0.43 | -24.56 | -24.99 | 20.55 | -4.44 |
| 2pj8 | ASN144 | -0.45 | -9.41 | -9.86 | 5.10 | -4.75 |
| 2pj8 | ARG145 | 0.74 | -53.15 | -52.41 | 42.43 | -9.98 |
| 2pj8 | HIS196 | -0.68 | -0.12 | -0.8 | -0.34 | -1.14 |
| 2pj8 | LEU203 | -0.62 | -14.85 | -15.47 | 14.77 | -0.70 |
| 2pj8 | GLY243 | -0.29 | -0.02 | -0.31 | -0.01 | -0.32 |
| 2pj8 | ILE247 | -1.18 | -1.40 | -2.58 | 1.04 | -1.54 |
| 2pj8 | ALA250 | -0.72 | 0.17 | -0.55 | -0.03 | -0.57 |
| 2pj8 | THR268 | -0.46 | -0.14 | -0.6 | 0.14 | -0.46 |
