Binding information for 4e0x_ligand_frag_0.mol2(FDBF00146)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4e0x_ligand_frag_0.mol2 | 4e0x | 1 | -6.73 | [NH2+]1CCC[C@H]1C(=O)O | 8 |
Structure and binding mode of 4e0x_ligand_frag_0.mol2(FDBF00146)
Important binding residues for 4e0x_ligand_frag_0.mol2(FDBF00146)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4e0x | TYR61 | -2.07 | -1.65 | -3.72 | 1.50 | -2.22 |
| 4e0x | PRO88 | -0.52 | -3.59 | -4.11 | 2.33 | -1.78 |
| 4e0x | LEU89 | -0.80 | -2.60 | -3.4 | 1.15 | -2.25 |
| 4e0x | THR90 | -1.12 | -1.41 | -2.53 | -1.11 | -3.63 |
| 4e0x | ARG95 | 1.01 | -21.38 | -20.37 | 12.59 | -7.78 |
| 4e0x | GLY140 | -0.61 | -1.87 | -2.48 | 1.18 | -1.30 |
| 4e0x | GLU190 | 0.06 | -18.16 | -18.1 | 16.34 | -1.76 |
