Binding information for 4qab_ligand_frag_1.mol2(FDBF01417)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4qab_ligand_frag_1.mol2 | 4qab | 1 | -6.23 | c1ccnc(n1)N | 7 |
Structure and binding mode of 4qab_ligand_frag_1.mol2(FDBF01417)
Important binding residues for 4qab_ligand_frag_1.mol2(FDBF01417)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4qab | TYR89 | -0.71 | -1.67 | -2.38 | 0.54 | -1.84 |
| 4qab | SER142 | 0.06 | -2.40 | -2.34 | 1.39 | -0.95 |
| 4qab | TYR185 | -1.40 | -0.88 | -2.28 | 1.35 | -0.93 |
| 4qab | TYR192 | -1.50 | 0.81 | -0.69 | 0.04 | -0.65 |
| 4qab | TRP53 | -0.64 | -0.40 | -1.04 | 0.37 | -0.67 |
