Binding information for 2pj9_ligand_2_25.mol2(FDBF00737)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2pj9_ligand_2_25.mol2 | 2pj9 | 0.766667 | -7.38 | C[C@@H](c1ccccc1)C(=O)O | 11 |
Structure and binding mode of 2pj9_ligand_2_25.mol2(FDBF00737)
Important binding residues for 2pj9_ligand_2_25.mol2(FDBF00737)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2pj9 | HIS69 | 0.25 | 11.92 | 12.17 | -13.36 | -1.20 |
| 2pj9 | GLU72 | -0.11 | 35.01 | 34.9 | -35.66 | -0.76 |
| 2pj9 | ARG127 | -0.64 | -24.22 | -24.86 | 20.79 | -4.07 |
| 2pj9 | ASN144 | -0.93 | -8.16 | -9.09 | 5.08 | -4.01 |
| 2pj9 | ARG145 | 0.03 | -51.73 | -51.7 | 42.08 | -9.62 |
| 2pj9 | HIS196 | -0.77 | -0.35 | -1.12 | -0.17 | -1.29 |
| 2pj9 | LEU203 | -0.79 | -15.33 | -16.12 | 15.18 | -0.94 |
| 2pj9 | GLY243 | -0.35 | -0.02 | -0.37 | -0.05 | -0.42 |
| 2pj9 | ILE247 | -0.91 | -1.28 | -2.19 | 1.07 | -1.12 |
| 2pj9 | ALA250 | -0.83 | 0.17 | -0.66 | -0.07 | -0.73 |
| 2pj9 | THR268 | -0.53 | -0.16 | -0.69 | 0.16 | -0.53 |
