Binding information for 3e9i_ligand_3_0.mol2(FDBF00030)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3e9i_ligand_3_0.mol2 | 3e9i | 1 | -6.15 | C(C)CC[NH3+] | 5 |
Structure and binding mode of 3e9i_ligand_3_0.mol2(FDBF00030)
Important binding residues for 3e9i_ligand_3_0.mol2(FDBF00030)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3e9i | GLU231 | -0.94 | -46.20 | -47.14 | 42.82 | -4.32 |
| 3e9i | LEU232 | -0.03 | -16.83 | -16.86 | 16.55 | -0.31 |
| 3e9i | GLU269 | -0.90 | -28.60 | -29.5 | 29.11 | -0.39 |
| 3e9i | TYR271 | -0.33 | -22.34 | -22.67 | 17.99 | -4.68 |
| 3e9i | PHE416 | -1.38 | -3.14 | -4.52 | 1.30 | -3.22 |
| 3e9i | GLU418 | -0.09 | -48.65 | -48.74 | 38.76 | -9.97 |
| 3e9i | LEU464 | -0.88 | -1.20 | -2.08 | 1.25 | -0.82 |
| 3e9i | GLY465 | -0.65 | -0.27 | -0.92 | 0.19 | -0.73 |
