Binding information for 2pj2_ligand_2_0.mol2(FDBF00737)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2pj2_ligand_2_0.mol2 | 2pj2 | 0.766667 | -7.46 | C[C@H](C(=O)O)c1ccccc1 | 11 |
Structure and binding mode of 2pj2_ligand_2_0.mol2(FDBF00737)
Important binding residues for 2pj2_ligand_2_0.mol2(FDBF00737)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2pj2 | HIS69 | 0.85 | 12.23 | 13.08 | -14.01 | -0.92 |
| 2pj2 | GLU72 | -0.13 | 35.96 | 35.83 | -36.80 | -0.98 |
| 2pj2 | ARG127 | -0.29 | -27.09 | -27.38 | 22.04 | -5.33 |
| 2pj2 | ASN144 | -0.95 | -7.81 | -8.76 | 4.94 | -3.82 |
| 2pj2 | ARG145 | 0.59 | -53.40 | -52.81 | 42.86 | -9.94 |
| 2pj2 | HIS196 | -0.76 | 0.13 | -0.63 | -0.65 | -1.28 |
| 2pj2 | LEU203 | -0.78 | -15.26 | -16.04 | 15.15 | -0.89 |
| 2pj2 | GLY243 | -0.30 | -0.25 | -0.55 | 0.15 | -0.40 |
| 2pj2 | ILE247 | -0.81 | -1.20 | -2.01 | 0.97 | -1.04 |
| 2pj2 | ALA250 | -0.72 | 0.26 | -0.46 | -0.09 | -0.54 |
| 2pj2 | THR268 | -0.51 | -0.09 | -0.6 | 0.03 | -0.57 |
