Binding information for 3as1_ligand.mol2(FDBF06777)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3as1_ligand.mol2 | 3as1 | 0.513369 | -6.70 | c1c2c(cc3c1OCO3)ccc1c2N(Cc2c1ccc(c2OC)OC)C | 27 |
Structure and binding mode of 3as1_ligand.mol2(FDBF06777)
Important binding residues for 3as1_ligand.mol2(FDBF06777)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3as1 | TRP397 | -6.08 | 1.21 | -4.87 | 0.95 | -3.92 |
| 3as1 | ARG463 | -0.83 | -0.84 | -1.67 | 1.22 | -0.45 |
