Binding information for 4p5d_ligand_1_2.mol2(FDBF00053)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4p5d_ligand_1_2.mol2 | 4p5d | 1 | -6.59 | C[C@H]1OC[C@@H]([C@@H]1O)O | 8 |
Structure and binding mode of 4p5d_ligand_1_2.mol2(FDBF00053)
Important binding residues for 4p5d_ligand_1_2.mol2(FDBF00053)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4p5d | CYS15 | -0.45 | -0.91 | -1.36 | -0.99 | -2.34 |
| 4p5d | GLY16 | -0.35 | -1.43 | -1.78 | 1.30 | -0.48 |
| 4p5d | ILE18 | -1.54 | 0.19 | -1.35 | 0.26 | -1.09 |
| 4p5d | THR43 | -0.25 | -1.48 | -1.73 | 1.35 | -0.38 |
| 4p5d | VAL46 | -1.09 | 0.51 | -0.58 | -0.18 | -0.77 |
| 4p5d | GLY89 | -0.83 | -0.33 | -1.16 | 0.34 | -0.82 |
| 4p5d | VAL90 | -1.08 | -0.04 | -1.12 | 0.18 | -0.94 |
| 4p5d | GLU93 | 2.25 | -19.65 | -17.4 | 17.07 | -0.33 |
