Binding information for 1qiw_ligand_3_515.mol2(FDBF02114)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1qiw_ligand_3_515.mol2 | 1qiw | 0.5 | -6.51 | CC[NH2+][C@H](C)c1ccccc1 | 11 |
Structure and binding mode of 1qiw_ligand_3_515.mol2(FDBF02114)
Important binding residues for 1qiw_ligand_3_515.mol2(FDBF02114)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1qiw | PHE12 | -1.30 | 0.22 | -1.08 | 0.32 | -0.76 |
| 1qiw | MET76 | -0.87 | -0.29 | -1.16 | 0.32 | -0.84 |
| 1qiw | MET144 | -0.75 | -5.86 | -6.61 | 5.85 | -0.76 |
| 1qiw | MET145 | -1.55 | -3.23 | -4.78 | 3.62 | -1.16 |
| 1qiw | THR146 | -0.29 | -18.09 | -18.38 | 17.88 | -0.50 |
