Binding information for 1gni_ligand.mol2(FDBF01757)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1gni_ligand.mol2 | 1gni | 0.648649 | -8.55 | C(=O)(O)CCCCCCC/C=C\CCCCCCCC | 21 |
Structure and binding mode of 1gni_ligand.mol2(FDBF01757)
Important binding residues for 1gni_ligand.mol2(FDBF01757)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1gni | ARG117 | -1.40 | -41.35 | -42.75 | 37.44 | -5.32 |
| 1gni | TYR138 | -1.05 | 0.41 | -0.64 | 0.19 | -0.45 |
| 1gni | LEU139 | -0.82 | 0.42 | -0.4 | -0.28 | -0.68 |
| 1gni | ILE142 | -1.18 | -0.37 | -1.55 | 0.13 | -1.43 |
| 1gni | LEU154 | -1.33 | 0.33 | -1 | -0.12 | -1.12 |
| 1gni | PHE157 | -1.77 | 0.25 | -1.52 | 0.08 | -1.44 |
| 1gni | TYR161 | -3.45 | 0.41 | -3.04 | 1.65 | -1.38 |
| 1gni | LEU182 | -0.75 | 1.39 | 0.64 | -1.36 | -0.72 |
| 1gni | LEU185 | -0.39 | -20.53 | -20.92 | 20.45 | -0.47 |
| 1gni | ARG186 | -1.10 | -32.90 | -34 | 32.08 | -1.92 |
| 1gni | LYS190 | -0.50 | -21.44 | -21.94 | 21.38 | -0.57 |
