Binding information for 3e9h_ligand_3_28.mol2(FDBF00030)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3e9h_ligand_3_28.mol2 | 3e9h | 1 | -6.18 | C(CC)C[NH3+] | 5 |
Structure and binding mode of 3e9h_ligand_3_28.mol2(FDBF00030)
Important binding residues for 3e9h_ligand_3_28.mol2(FDBF00030)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3e9h | GLY207 | 0.33 | -9.39 | -9.06 | 5.47 | -3.59 |
| 3e9h | ALA208 | -0.23 | -0.20 | -0.43 | -0.16 | -0.59 |
| 3e9h | GLU231 | 0.16 | -45.19 | -45.03 | 43.28 | -1.75 |
| 3e9h | LEU232 | -0.04 | -17.57 | -17.61 | 17.24 | -0.37 |
| 3e9h | MET267 | -0.39 | -1.07 | -1.46 | 0.77 | -0.68 |
| 3e9h | GLU269 | -1.09 | -48.01 | -49.1 | 40.14 | -8.95 |
| 3e9h | ALA415 | -0.44 | 0.29 | -0.15 | -0.40 | -0.55 |
| 3e9h | PHE416 | -0.79 | -0.57 | -1.36 | 0.63 | -0.73 |
| 3e9h | GLY465 | -0.59 | 0.51 | -0.08 | -0.27 | -0.36 |
