Binding information for 2rg5_ligand_2_3.mol2(FDBF00164)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2rg5_ligand_2_3.mol2 | 2rg5 | 0.707317 | -7.55 | O(C)NC(=O)c1ccc(cc1)C | 12 |
Structure and binding mode of 2rg5_ligand_2_3.mol2(FDBF00164)
Important binding residues for 2rg5_ligand_2_3.mol2(FDBF00164)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2rg5 | VAL38 | -0.40 | 0.14 | -0.26 | -0.10 | -0.36 |
| 2rg5 | ALA51 | -0.42 | -0.07 | -0.49 | 0.11 | -0.38 |
| 2rg5 | GLU71 | -1.20 | -5.86 | -7.06 | 5.99 | -1.07 |
| 2rg5 | LEU75 | -0.98 | 0.27 | -0.71 | -0.21 | -0.92 |
| 2rg5 | ILE84 | -0.80 | -0.35 | -1.15 | 0.19 | -0.97 |
| 2rg5 | LEU104 | -0.98 | -0.17 | -1.15 | 0.21 | -0.94 |
| 2rg5 | VAL105 | -0.36 | 0.06 | -0.3 | -0.04 | -0.34 |
| 2rg5 | LEU167 | -1.18 | -1.64 | -2.82 | 0.49 | -2.32 |
| 2rg5 | ASP168 | -1.40 | 1.71 | 0.31 | -1.19 | -0.88 |
| 2rg5 | PHE169 | -1.13 | -0.78 | -1.91 | 1.31 | -0.60 |
| 2rg5 | LEU171 | -0.49 | -0.25 | -0.74 | 0.21 | -0.53 |
