Binding information for 4qev_ligand_frag_2.mol2(FDBF01236)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4qev_ligand_frag_2.mol2 | 4qev | 0.898734 | -7.10 | C1N=Cc2c([n+]3c1[nH]nc3C)cccc2 | 15 |
Structure and binding mode of 4qev_ligand_frag_2.mol2(FDBF01236)
Important binding residues for 4qev_ligand_frag_2.mol2(FDBF01236)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4qev | TRP370 | -0.68 | -0.15 | -0.83 | 0.29 | -0.54 |
| 4qev | PRO371 | -2.06 | -0.99 | -3.05 | 1.73 | -1.32 |
| 4qev | PHE372 | -0.81 | -0.19 | -1 | 0.29 | -0.71 |
| 4qev | VAL376 | -1.24 | 0.11 | -1.13 | -0.19 | -1.33 |
| 4qev | LEU381 | -1.18 | 0.12 | -1.06 | -0.22 | -1.28 |
| 4qev | CYS425 | -0.78 | 0.71 | -0.07 | -0.69 | -0.75 |
| 4qev | TYR428 | -0.53 | -0.67 | -1.2 | 0.75 | -0.44 |
| 4qev | ASN429 | -0.72 | -2.66 | -3.38 | 1.58 | -1.80 |
| 4qev | VAL435 | -1.80 | -0.43 | -2.23 | 0.18 | -2.05 |
