Binding information for 4e0w_ligand_frag_0.mol2(FDBF00146)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4e0w_ligand_frag_0.mol2 | 4e0w | 1 | -6.66 | [NH2+]1CCC[C@H]1C(=O)O | 8 |
Structure and binding mode of 4e0w_ligand_frag_0.mol2(FDBF00146)
Important binding residues for 4e0w_ligand_frag_0.mol2(FDBF00146)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4e0w | TYR63 | -2.14 | -1.12 | -3.26 | 1.15 | -2.11 |
| 4e0w | PRO90 | -0.97 | -2.23 | -3.2 | 1.82 | -1.38 |
| 4e0w | LEU91 | -0.79 | -2.55 | -3.34 | 1.20 | -2.15 |
| 4e0w | THR92 | -1.17 | -1.50 | -2.67 | -1.11 | -3.78 |
| 4e0w | ARG97 | 0.98 | -20.97 | -19.99 | 12.66 | -7.33 |
| 4e0w | GLY142 | -0.52 | -2.10 | -2.62 | 1.60 | -1.03 |
| 4e0w | ALA143 | -0.91 | -2.72 | -3.63 | 1.76 | -1.87 |
| 4e0w | GLU191 | 1.57 | -20.43 | -18.86 | 17.11 | -1.75 |
