Binding information for 2pj6_ligand_2_42.mol2(FDBF00737)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2pj6_ligand_2_42.mol2 | 2pj6 | 0.766667 | -7.34 | [C@@H](C(=O)O)(c1ccccc1)C | 11 |
Structure and binding mode of 2pj6_ligand_2_42.mol2(FDBF00737)
Important binding residues for 2pj6_ligand_2_42.mol2(FDBF00737)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2pj6 | HIS69 | 0.27 | 11.92 | 12.19 | -13.42 | -1.23 |
| 2pj6 | GLU72 | -0.12 | 35.33 | 35.21 | -36.03 | -0.82 |
| 2pj6 | ARG127 | -0.68 | -23.45 | -24.13 | 20.39 | -3.74 |
| 2pj6 | ASN144 | -0.79 | -8.91 | -9.7 | 5.15 | -4.54 |
| 2pj6 | ARG145 | -0.19 | -50.97 | -51.16 | 41.81 | -9.35 |
| 2pj6 | HIS196 | -0.67 | -0.15 | -0.82 | -0.28 | -1.10 |
| 2pj6 | LEU203 | -0.80 | -15.41 | -16.21 | 15.28 | -0.93 |
| 2pj6 | GLY243 | -0.34 | -0.06 | -0.4 | -0.03 | -0.43 |
| 2pj6 | ILE247 | -0.69 | -1.53 | -2.22 | 1.18 | -1.04 |
| 2pj6 | ALA250 | -0.75 | 0.28 | -0.47 | -0.15 | -0.62 |
| 2pj6 | THR268 | -0.49 | -0.12 | -0.61 | 0.10 | -0.51 |
