Binding information for 3cen_ligand_frag_3.mol2(FDBF00485)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3cen_ligand_frag_3.mol2 | 3cen | 0.773196 | -6.03 | N1=CCC=CC1=O | 7 |
Structure and binding mode of 3cen_ligand_frag_3.mol2(FDBF00485)
Important binding residues for 3cen_ligand_frag_3.mol2(FDBF00485)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3cen | TYR99 | -1.29 | -0.29 | -1.58 | 0.49 | -1.10 |
| 3cen | PHE174 | -1.33 | 0.49 | -0.84 | -0.19 | -1.03 |
| 3cen | TRP215 | -1.14 | -1.07 | -2.21 | 0.61 | -1.61 |
