Binding information for 1pro_ligand_3_0.mol2(FDBF02647)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1pro_ligand_3_0.mol2 | 1pro | 0.544118 | -6.11 | [N@H+]1(C[C@H](CN(C(=O)N1C)C)O)C | 12 |
Structure and binding mode of 1pro_ligand_3_0.mol2(FDBF02647)
Important binding residues for 1pro_ligand_3_0.mol2(FDBF02647)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1pro | THR26 | -0.11 | 0.37 | 0.26 | -0.57 | -0.31 |
| 1pro | GLY27 | -0.45 | 1.35 | 0.9 | -2.36 | -1.45 |
| 1pro | ALA28 | -0.74 | 1.12 | 0.38 | -0.83 | -0.45 |
| 1pro | GLY49 | -0.66 | 0.58 | -0.08 | -1.02 | -1.11 |
| 1pro | ILE50 | -1.37 | -0.43 | -1.8 | -0.62 | -2.43 |
| 1pro | ILE84 | -0.65 | 1.12 | 0.47 | -1.27 | -0.80 |
| 1pro | GLY27 | -0.67 | 0.73 | 0.06 | -0.53 | -0.48 |
| 1pro | ALA28 | -0.56 | 0.90 | 0.34 | -1.08 | -0.73 |
| 1pro | GLY49 | -0.66 | 0.95 | 0.29 | -1.14 | -0.85 |
| 1pro | ILE50 | -1.41 | -0.93 | -2.34 | -0.00 | -2.34 |
| 1pro | ILE84 | -0.38 | 0.84 | 0.46 | -0.98 | -0.52 |
