Table 4.
FtsZ free docking binding location(s). Some ligands were able to dock through the flexible loop at the nucleotide binding site of 6umk due to the gap in the crystal structure, which would not be possible in the cell.
| FtsZ code | Compound | Key binding location (s) |
|---|---|---|
| From most to least significant clusters | ||
| 3wgn | GTP | Nucleotide binding site (NBS) |
| 6umk | GTP | NBS |
| 3wgn | GDP | NBS |
| 6umk | GDP | NBS |
| 3wgn | Cilagicin-BP | Pocket formed by amino acids 20, 70, 107, 142 |
| 6umk | Cilagicin-BP | Pocket formed by amino acids 20, 70, 107, 142 |
| 3wgn | PC190723 | NBS; top of H7 helix; |
| PC190723 site from crystal structure | ||
| 5zue | Stokes Compound 1 | NBS; between T7 loop and N-terminus |
| 2vam | Stokes Compound 1 | NBS; interdomain cleft; PC190723 site |
| 3vo8 | Stokes Compound 1 | Left of interdomain cleft; NBS; PC190723 site |
| 3wgn | Stokes Compound 2 | Left of interdomain cleft; NBS; PC190723 site |
| 5zue | Stokes Compound 2 | NBS; between H7 helix, T7 loop, and the N-terminus |
| 2vam | Stokes Compound 2 | NBS; interdomain cleft |
| 3vo8 | Stokes Compound 2 | Left of interdomain cleft; NBS; PC190723 site |
| 3wgn | TXA709 | NBS; pocket formed by amino acids |
| 75, 112-116, 146-157 | ||
| 6umk | TXA709 | NBS; behind interdomain cleft near the C-term |
| 3wgn | TXA6101 | NBS; pocket formed by amino acids |
| 75, 112-116, 146-157 | ||
| 6umk | TXA6101 | NBS; behind interdomain cleft near the C-term |
| 3wgn | TXY6129 | NBS; pocket formed by amino acids |
| 75, 112-116, 146-157 | ||
| 6umk | TXY6129 | NBS; behind interdomain cleft near the C-term |
| 3wgn | Chrysophaentin A | NBS; left of interdomain cleft; PC190723 site |
| 6umk | Chrysophaentin A | NBS; behind interdomain cleft near the C-term |
| 6unx | Chrysophaentin A | NBS |
| 5zue | Scopoletin | NBS; between H7 helix and N-terminus |
| 5zue | Plumbagin | Between H7 helix and N-terminus; NBS; |
| near the T7 loop | ||
| 6umk | TXY436 | NBS; behind interdomain cleft near the C-term |
| 2vxy | TXY436 | H7 helix and interdomain cleft plus |
| pocket formed by amino acids 171, 230, 248; | ||
| pocket formed by amino acids 75, 112-116, 146-157 | ||
| 2vam | TXY436 | NBS; interdomain cleft plus pocket formed by |
| amino acids 171, 230, 248 | ||
| 3wgn | Resveratrol | NBS; pocket formed by amino acids |
| 75, 112-116, 146-157; pocket formed by | ||
| amino acids 171, 230, 248; PC190723 site | ||
| 3wgn | Compound 12 | NBS; PC190723 site; left of interdomain cleft |