Binding information for 1jyq_ligand_frag_17.mol2(FDBF00003)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1jyq_ligand_frag_17.mol2 | 1jyq | 1 | -5.42 | C(=O)N | 3 |
Structure and binding mode of 1jyq_ligand_frag_17.mol2(FDBF00003)
Important binding residues for 1jyq_ligand_frag_17.mol2(FDBF00003)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1jyq | PHE108 | -0.78 | -1.86 | -2.64 | 0.82 | -1.83 |
| 1jyq | LYS109 | 0.27 | -6.99 | -6.72 | 4.40 | -2.32 |
| 1jyq | LEU120 | -0.25 | -2.88 | -3.13 | 2.40 | -0.73 |
| 1jyq | TRP121 | -0.34 | -0.91 | -1.25 | 0.75 | -0.51 |
