Binding information for 3as0_ligand.mol2(FDBF06777)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3as0_ligand.mol2 | 3as0 | 0.513228 | -6.95 | N1(c2c3c(cc4OCOc4c3)ccc2c2c(C1)c1OCOc1cc2)C | 26 |
Structure and binding mode of 3as0_ligand.mol2(FDBF06777)
Important binding residues for 3as0_ligand.mol2(FDBF06777)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3as0 | TRP397 | -5.62 | 0.76 | -4.86 | 0.87 | -3.99 |
| 3as0 | ARG463 | -0.87 | -0.74 | -1.61 | 1.09 | -0.52 |
