Binding information for 2pu0_ligand_1_1.mol2(FDBF00683)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2pu0_ligand_1_1.mol2 | 2pu0 | 1 | -6.32 | CP(=O)(O)O | 5 |
Structure and binding mode of 2pu0_ligand_1_1.mol2(FDBF00683)
Important binding residues for 2pu0_ligand_1_1.mol2(FDBF00683)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2pu0 | SER40 | -1.16 | 0.96 | -0.2 | -3.25 | -3.44 |
| 2pu0 | ASP243 | -0.10 | -0.73 | -0.83 | 0.30 | -0.53 |
| 2pu0 | GLU291 | -0.04 | -0.23 | -0.27 | -0.33 | -0.60 |
| 2pu0 | ASP318 | -0.15 | 0.66 | 0.51 | -1.85 | -1.34 |
| 2pu0 | ASP319 | -0.08 | 1.33 | 1.25 | -1.63 | -0.38 |
| 2pu0 | ARG372 | -0.49 | -8.98 | -9.47 | 3.48 | -5.98 |
| 2pu0 | SER373 | 1.21 | -6.51 | -5.3 | -0.93 | -6.23 |
