Binding information for 3feg_ligand_3_74.mol2(FDBF00289)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3feg_ligand_3_74.mol2 | 3feg | 1 | -5.96 | CC[N+](C)(C)C | 6 |
Structure and binding mode of 3feg_ligand_3_74.mol2(FDBF00289)
Important binding residues for 3feg_ligand_3_74.mol2(FDBF00289)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3feg | GLN244 | -0.73 | 3.94 | 3.21 | -3.69 | -0.47 |
| 3feg | ASN247 | -0.06 | -12.79 | -12.85 | 12.43 | -0.43 |
| 3feg | TYR288 | -1.10 | -1.81 | -2.91 | 2.11 | -0.80 |
| 3feg | TRP353 | -2.08 | -2.96 | -5.04 | 3.44 | -1.60 |
| 3feg | TRP356 | -1.24 | 16.07 | 14.83 | -15.72 | -0.89 |
| 3feg | TYR373 | -0.44 | 14.25 | 13.81 | -14.12 | -0.32 |
| 3feg | ARG377 | -0.21 | 10.82 | 10.61 | -11.08 | -0.48 |
