Binding information for 4pry_ligand_frag_13.mol2(FDBF00004)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4pry_ligand_frag_13.mol2 | 4pry | 1 | -5.96 | CC(=O)O | 4 |
Structure and binding mode of 4pry_ligand_frag_13.mol2(FDBF00004)
Important binding residues for 4pry_ligand_frag_13.mol2(FDBF00004)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4pry | ARG64 | 0.27 | -53.88 | -53.61 | 43.61 | -10.01 |
| 4pry | SER120 | -0.48 | 2.91 | 2.43 | -2.94 | -0.51 |
| 4pry | GLN161 | -0.17 | -11.13 | -11.3 | 5.82 | -5.48 |
| 4pry | ALA162 | -0.50 | -1.72 | -2.22 | 1.64 | -0.57 |
| 4pry | SER205 | -0.50 | -1.05 | -1.55 | 1.24 | -0.31 |
| 4pry | ARG207 | -0.02 | -52.05 | -52.07 | 42.78 | -9.28 |
