Binding information for 3e9h_ligand_3_0.mol2(FDBF00030)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3e9h_ligand_3_0.mol2 | 3e9h | 1 | -6.12 | CCCC[NH3+] | 5 |
Structure and binding mode of 3e9h_ligand_3_0.mol2(FDBF00030)
Important binding residues for 3e9h_ligand_3_0.mol2(FDBF00030)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3e9h | GLU231 | 0.60 | -51.38 | -50.78 | 46.78 | -4.00 |
| 3e9h | LEU232 | -0.03 | -16.88 | -16.91 | 16.56 | -0.35 |
| 3e9h | GLU269 | -0.92 | -28.05 | -28.97 | 28.34 | -0.63 |
| 3e9h | TYR271 | -0.33 | -22.27 | -22.6 | 18.16 | -4.43 |
| 3e9h | ALA390 | -0.04 | -18.02 | -18.06 | 17.74 | -0.32 |
| 3e9h | PHE416 | -1.33 | -3.43 | -4.76 | 1.39 | -3.37 |
| 3e9h | GLU418 | 0.60 | -51.25 | -50.65 | 39.63 | -11.01 |
| 3e9h | LEU464 | -0.83 | -0.95 | -1.78 | 0.93 | -0.86 |
| 3e9h | GLY465 | -0.60 | -0.26 | -0.86 | 0.23 | -0.63 |
