Binding information for 3arv_ligand.mol2(FDBF06777)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3arv_ligand.mol2 | 3arv | 0.513228 | -8.08 | N1(c2c3c(cc4OCOc4c3)ccc2c2c(C1)c1OCOc1cc2)C | 26 |
Structure and binding mode of 3arv_ligand.mol2(FDBF06777)
Important binding residues for 3arv_ligand.mol2(FDBF06777)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3arv | TRP275 | -5.56 | 2.10 | -3.46 | 1.31 | -2.16 |
| 3arv | GLY321 | -0.16 | -0.15 | -0.31 | -0.02 | -0.32 |
| 3arv | TRP397 | -4.98 | 0.76 | -4.22 | 1.23 | -2.99 |
| 3arv | ARG463 | -1.08 | -1.91 | -2.99 | 2.11 | -0.87 |
