Binding information for 4qac_ligand_frag_1.mol2(FDBF01417)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4qac_ligand_frag_1.mol2 | 4qac | 1 | -6.25 | c1ccnc(n1)N | 7 |
Structure and binding mode of 4qac_ligand_frag_1.mol2(FDBF01417)
Important binding residues for 4qac_ligand_frag_1.mol2(FDBF01417)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4qac | TYR185 | -1.10 | -0.02 | -1.12 | 0.48 | -0.64 |
| 4qac | TYR192 | -1.76 | 0.89 | -0.87 | 0.13 | -0.74 |
| 4qac | TRP53 | -0.56 | -0.32 | -0.88 | 0.35 | -0.54 |
