Binding information for 1pro_ligand_2_42.mol2(FDBF03582)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1pro_ligand_2_42.mol2 | 1pro | 1 | -6.53 | O(C)c1cc(C)ccc1O | 10 |
Structure and binding mode of 1pro_ligand_2_42.mol2(FDBF03582)
Important binding residues for 1pro_ligand_2_42.mol2(FDBF03582)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1pro | ILE50 | -0.90 | 0.09 | -0.81 | -0.01 | -0.82 |
| 1pro | ALA28 | -1.60 | -1.11 | -2.71 | 0.14 | -2.57 |
| 1pro | ASP29 | -1.43 | -1.58 | -3.01 | 2.37 | -0.64 |
| 1pro | ILE47 | -0.89 | -0.73 | -1.62 | 0.77 | -0.85 |
| 1pro | ILE84 | -0.62 | 0.03 | -0.59 | -0.07 | -0.66 |
