Binding information for 3arw_ligand.mol2(FDBF06777)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3arw_ligand.mol2 | 3arw | 0.513369 | -7.94 | c1c2c(cc3c1OCO3)ccc1c2N(Cc2c1ccc(c2OC)OC)C | 27 |
Structure and binding mode of 3arw_ligand.mol2(FDBF06777)
Important binding residues for 3arw_ligand.mol2(FDBF06777)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3arw | TRP275 | -5.50 | 2.63 | -2.87 | 1.23 | -1.64 |
| 3arw | THR276 | -0.70 | 0.09 | -0.61 | 0.16 | -0.45 |
| 3arw | GLY321 | -0.16 | -0.09 | -0.25 | -0.06 | -0.31 |
| 3arw | TRP397 | -4.88 | 0.66 | -4.22 | 1.18 | -3.04 |
| 3arw | ARG463 | -1.17 | -3.03 | -4.2 | 3.13 | -1.07 |
