Binding information for 2ph6_ligand_1_1.mol2(FDBF00192)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2ph6_ligand_1_1.mol2 | 2ph6 | 0.818182 | -5.90 | COC(=O)[C@@H]([NH3+])C | 7 |
Structure and binding mode of 2ph6_ligand_1_1.mol2(FDBF00192)
Important binding residues for 2ph6_ligand_1_1.mol2(FDBF00192)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2ph6 | ASP32 | 2.86 | -55.21 | -52.35 | 46.56 | -5.80 |
| 2ph6 | SER35 | -0.49 | 1.35 | 0.86 | -1.38 | -0.53 |
| 2ph6 | TYR71 | -0.55 | 0.88 | 0.33 | -1.00 | -0.67 |
| 2ph6 | THR72 | -1.05 | 2.34 | 1.29 | -1.60 | -0.31 |
| 2ph6 | GLN73 | -0.68 | -1.81 | -2.49 | 2.07 | -0.42 |
| 2ph6 | ASP228 | -0.12 | -54.12 | -54.24 | 45.75 | -8.48 |
| 2ph6 | THR231 | -1.00 | 0.80 | -0.2 | -0.82 | -1.02 |
