Binding information for 2pj7_ligand_2_25.mol2(FDBF00740)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2pj7_ligand_2_25.mol2 | 2pj7 | 0.766667 | -7.33 | c1(ccccc1)[C@@H](C(=O)O)C | 11 |
Structure and binding mode of 2pj7_ligand_2_25.mol2(FDBF00740)
Important binding residues for 2pj7_ligand_2_25.mol2(FDBF00740)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2pj7 | HIS69 | 0.25 | 11.71 | 11.96 | -13.15 | -1.20 |
| 2pj7 | GLU72 | -0.12 | 35.23 | 35.11 | -35.89 | -0.78 |
| 2pj7 | ARG127 | -0.66 | -23.85 | -24.51 | 20.59 | -3.92 |
| 2pj7 | ASN144 | -0.60 | -9.21 | -9.81 | 5.19 | -4.62 |
| 2pj7 | ARG145 | 0.44 | -52.54 | -52.1 | 42.63 | -9.47 |
| 2pj7 | HIS196 | -0.62 | 0.06 | -0.56 | -0.48 | -1.03 |
| 2pj7 | LEU203 | -0.65 | -14.95 | -15.6 | 14.85 | -0.75 |
| 2pj7 | GLY243 | -0.31 | -0.02 | -0.33 | -0.03 | -0.37 |
| 2pj7 | ILE247 | -0.94 | -1.33 | -2.27 | 1.01 | -1.25 |
| 2pj7 | ALA250 | -0.72 | 0.13 | -0.59 | 0.01 | -0.58 |
| 2pj7 | THR268 | -0.46 | -0.10 | -0.56 | 0.09 | -0.47 |
