Binding information for 1epq_ligand_3_371.mol2(FDBF00332)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1epq_ligand_3_371.mol2 | 1epq | 1 | -6.84 | C1(CCCCC1)CCNC=O | 11 |
Structure and binding mode of 1epq_ligand_3_371.mol2(FDBF00332)
Important binding residues for 1epq_ligand_3_371.mol2(FDBF00332)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1epq | GLY34 | -0.13 | 0.27 | 0.14 | -0.50 | -0.36 |
| 1epq | TYR75 | -2.14 | -1.29 | -3.43 | 1.39 | -2.04 |
| 1epq | GLY76 | -0.54 | -1.75 | -2.29 | 1.25 | -1.04 |
| 1epq | LEU120 | -0.20 | 0.06 | -0.14 | -0.23 | -0.37 |
| 1epq | GLY217 | -1.16 | -1.50 | -2.66 | 2.30 | -0.36 |
| 1epq | THR218 | -0.82 | -0.42 | -1.24 | 0.84 | -0.40 |
