Binding information for 1jq3_ligand_2_54.mol2(FDBF01314)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1jq3_ligand_2_54.mol2 | 1jq3 | 0.3 | -5.85 | C(=C\C)/N | 4 |
Structure and binding mode of 1jq3_ligand_2_54.mol2(FDBF01314)
Important binding residues for 1jq3_ligand_2_54.mol2(FDBF01314)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1jq3 | ILE65 | -0.41 | -0.92 | -1.33 | 0.81 | -0.52 |
| 1jq3 | MET67 | -1.05 | -0.13 | -1.18 | 0.23 | -0.95 |
| 1jq3 | THR172 | -0.35 | -0.15 | -0.5 | -0.04 | -0.54 |
