Binding information for 4qew_ligand_frag_3.mol2(FDBF01234)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4qew_ligand_frag_3.mol2 | 4qew | 0.806818 | -7.14 | C1N=Cc2c([n+]3c1[nH]nc3C)cccc2 | 15 |
Structure and binding mode of 4qew_ligand_frag_3.mol2(FDBF01234)
Important binding residues for 4qew_ligand_frag_3.mol2(FDBF01234)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4qew | TRP370 | -0.68 | -0.13 | -0.81 | 0.27 | -0.54 |
| 4qew | PRO371 | -2.06 | -1.02 | -3.08 | 1.80 | -1.27 |
| 4qew | PHE372 | -0.81 | -0.20 | -1.01 | 0.30 | -0.71 |
| 4qew | VAL376 | -1.11 | 0.15 | -0.96 | -0.22 | -1.19 |
| 4qew | LEU381 | -1.27 | 0.15 | -1.12 | -0.23 | -1.35 |
| 4qew | TYR386 | -0.55 | -1.02 | -1.57 | 1.24 | -0.34 |
| 4qew | CYS425 | -0.84 | 0.76 | -0.08 | -0.71 | -0.79 |
| 4qew | TYR428 | -0.56 | -0.71 | -1.27 | 0.78 | -0.49 |
| 4qew | ASN429 | -0.66 | -2.78 | -3.44 | 1.59 | -1.85 |
| 4qew | VAL435 | -1.83 | -0.41 | -2.24 | 0.16 | -2.08 |
