Binding information for 2pvu_ligand_3_3.mol2(FDBF00030)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2pvu_ligand_3_3.mol2 | 2pvu | 1 | -6.22 | CCCC[NH3+] | 5 |
Structure and binding mode of 2pvu_ligand_3_3.mol2(FDBF00030)
Important binding residues for 2pvu_ligand_3_3.mol2(FDBF00030)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2pvu | ASP28 | 0.00 | -43.64 | -43.64 | 40.72 | -2.92 |
| 2pvu | PHE31 | -1.87 | -2.44 | -4.31 | 1.59 | -2.72 |
| 2pvu | TRP68 | -1.71 | -2.53 | -4.24 | 1.49 | -2.75 |
| 2pvu | ASP69 | -0.02 | -33.04 | -33.06 | 32.73 | -0.33 |
| 2pvu | SER85 | -0.56 | -2.74 | -3.3 | 2.59 | -0.71 |
| 2pvu | GLN108 | -0.12 | -12.27 | -12.39 | 12.06 | -0.33 |
| 2pvu | GLN132 | -0.36 | 14.18 | 13.82 | -15.05 | -1.22 |
