Binding information for 1b52_ligand_2_50.mol2(FDBF00044)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1b52_ligand_2_50.mol2 | 1b52 | 1 | -5.97 | [C@@H](O)(C)CNC=O | 7 |
Structure and binding mode of 1b52_ligand_2_50.mol2(FDBF00044)
Important binding residues for 1b52_ligand_2_50.mol2(FDBF00044)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1b52 | GLU32 | -1.07 | -6.91 | -7.98 | 7.08 | -0.89 |
| 1b52 | GLY33 | -0.56 | -1.32 | -1.88 | 0.73 | -1.15 |
| 1b52 | VAL34 | -0.54 | -0.45 | -0.99 | 0.45 | -0.54 |
| 1b52 | LEU401 | -0.79 | -0.81 | -1.6 | 0.92 | -0.68 |
| 1b52 | TRP416 | -2.12 | -1.77 | -3.89 | 1.03 | -2.86 |
| 1b52 | CYS417 | -0.31 | -1.94 | -2.25 | 0.72 | -1.53 |
