Binding information for 2pt9_ligand_3_16.mol2(FDBF00056)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2pt9_ligand_3_16.mol2 | 2pt9 | 1 | -6.58 | [C@@H]1(OC[C@@H]([C@@H]1O)O)C[S](C)C | 11 |
Structure and binding mode of 2pt9_ligand_3_16.mol2(FDBF00056)
Important binding residues for 2pt9_ligand_3_16.mol2(FDBF00056)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2pt9 | GLN72 | -0.60 | -15.03 | -15.63 | 13.20 | -2.43 |
| 2pt9 | LEU86 | -0.37 | -19.00 | -19.37 | 18.77 | -0.59 |
| 2pt9 | LEU88 | -0.93 | -16.29 | -17.22 | 16.31 | -0.91 |
| 2pt9 | LEU94 | -0.30 | -0.39 | -0.69 | 0.25 | -0.44 |
| 2pt9 | GLY124 | -0.90 | 2.78 | 1.88 | -2.28 | -0.40 |
| 2pt9 | GLY125 | -1.06 | 2.97 | 1.91 | -2.71 | -0.79 |
| 2pt9 | GLY126 | -0.92 | 3.37 | 2.45 | -3.08 | -0.63 |
| 2pt9 | GLU147 | 2.93 | -51.44 | -48.51 | 42.78 | -5.74 |
| 2pt9 | ILE148 | -0.55 | 1.45 | 0.9 | -1.78 | -0.87 |
| 2pt9 | VAL152 | -0.35 | 0.60 | 0.25 | -1.18 | -0.93 |
| 2pt9 | SER197 | -0.94 | -0.18 | -1.12 | 0.57 | -0.55 |
| 2pt9 | SER198 | -1.36 | -0.61 | -1.97 | 0.64 | -1.33 |
| 2pt9 | ASP199 | -0.07 | -31.92 | -31.99 | 31.68 | -0.31 |
