Binding information for 3e9i_ligand_3_45.mol2(FDBF00030)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3e9i_ligand_3_45.mol2 | 3e9i | 1 | -6.10 | C(CC[NH3+])C | 5 |
Structure and binding mode of 3e9i_ligand_3_45.mol2(FDBF00030)
Important binding residues for 3e9i_ligand_3_45.mol2(FDBF00030)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3e9i | GLY207 | -0.21 | -8.26 | -8.47 | 5.37 | -3.11 |
| 3e9i | ALA208 | -0.21 | 0.21 | 0 | -0.43 | -0.42 |
| 3e9i | GLU231 | 0.93 | -46.40 | -45.47 | 42.56 | -2.91 |
| 3e9i | LEU232 | -0.04 | -17.47 | -17.51 | 17.19 | -0.32 |
| 3e9i | MET267 | -0.41 | -1.17 | -1.58 | 0.95 | -0.63 |
| 3e9i | GLU269 | -1.18 | -46.58 | -47.76 | 40.78 | -6.98 |
| 3e9i | TYR271 | -0.44 | -13.19 | -13.63 | 13.03 | -0.60 |
| 3e9i | ALA415 | -0.43 | 0.35 | -0.08 | -0.42 | -0.50 |
| 3e9i | PHE416 | -0.71 | -0.30 | -1.01 | 0.36 | -0.64 |
| 3e9i | GLY465 | -0.59 | 0.53 | -0.06 | -0.36 | -0.43 |
