Binding information for 4prg_ligand_3_223.mol2(FDBF00184)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4prg_ligand_3_223.mol2 | 4prg | 1 | -6.77 | C(=O)(NCc1ccccc1)C | 11 |
Structure and binding mode of 4prg_ligand_3_223.mol2(FDBF00184)
Important binding residues for 4prg_ligand_3_223.mol2(FDBF00184)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4prg | PHE226 | -0.36 | 0.18 | -0.18 | -0.15 | -0.32 |
| 4prg | LEU228 | -0.54 | -0.04 | -0.58 | 0.17 | -0.42 |
| 4prg | CYS285 | -0.41 | 0.22 | -0.19 | -0.18 | -0.37 |
| 4prg | ARG288 | -0.75 | -4.86 | -5.61 | 4.26 | -1.35 |
| 4prg | ALA292 | -0.40 | -0.11 | -0.51 | 0.08 | -0.43 |
| 4prg | ILE326 | -0.77 | -0.41 | -1.18 | 0.45 | -0.72 |
| 4prg | MET329 | -1.01 | -0.09 | -1.1 | 0.05 | -1.06 |
| 4prg | LEU330 | -1.32 | 0.16 | -1.16 | -0.13 | -1.30 |
| 4prg | LEU333 | -1.29 | 0.13 | -1.16 | -0.15 | -1.32 |
