Binding information for 3e9i_ligand_2_19.mol2(FDBF00025)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3e9i_ligand_2_19.mol2 | 3e9i | 1 | -5.91 | CCC[NH3+] | 4 |
Structure and binding mode of 3e9i_ligand_2_19.mol2(FDBF00025)
Important binding residues for 3e9i_ligand_2_19.mol2(FDBF00025)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3e9i | GLY207 | -0.21 | -8.25 | -8.46 | 5.37 | -3.09 |
| 3e9i | ALA208 | -0.20 | 0.21 | 0.01 | -0.44 | -0.42 |
| 3e9i | GLU231 | 1.09 | -46.30 | -45.21 | 41.93 | -3.29 |
| 3e9i | LEU232 | -0.04 | -17.48 | -17.52 | 17.19 | -0.33 |
| 3e9i | MET267 | -0.39 | -1.18 | -1.57 | 0.96 | -0.62 |
| 3e9i | GLU269 | -1.08 | -46.87 | -47.95 | 40.92 | -7.03 |
| 3e9i | TYR271 | -0.33 | -13.18 | -13.51 | 12.91 | -0.60 |
| 3e9i | PHE416 | -0.34 | -0.25 | -0.59 | 0.17 | -0.42 |
| 3e9i | GLY465 | -0.48 | 0.53 | 0.05 | -0.39 | -0.35 |
