Binding information for 1pro_ligand_2_0.mol2(FDBF02647)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1pro_ligand_2_0.mol2 | 1pro | 0.544118 | -5.99 | CN1[N@H+](C)C[C@H](CNC1=O)O | 11 |
Structure and binding mode of 1pro_ligand_2_0.mol2(FDBF02647)
Important binding residues for 1pro_ligand_2_0.mol2(FDBF02647)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1pro | GLY27 | -0.41 | 1.41 | 1 | -2.41 | -1.41 |
| 1pro | ALA28 | -0.69 | 1.04 | 0.35 | -0.74 | -0.39 |
| 1pro | GLY49 | -0.48 | 0.65 | 0.17 | -1.13 | -0.97 |
| 1pro | ILE50 | -1.24 | -0.23 | -1.47 | -0.69 | -2.16 |
| 1pro | ILE84 | -0.61 | 1.12 | 0.51 | -1.26 | -0.74 |
| 1pro | GLY27 | -0.67 | 0.73 | 0.06 | -0.50 | -0.44 |
| 1pro | ALA28 | -0.55 | 0.93 | 0.38 | -1.10 | -0.72 |
| 1pro | GLY49 | -0.62 | 1.10 | 0.48 | -1.16 | -0.68 |
| 1pro | ILE50 | -1.20 | -0.95 | -2.15 | 0.03 | -2.12 |
| 1pro | ILE84 | -0.37 | 0.86 | 0.49 | -0.99 | -0.50 |
