Table 1.
Summary of in silico antibacterial predictions
| Screen | Ligand ID | Target name | SMAP prediction (significant) | Antibacterial simulation | Functional site overlap |
|---|---|---|---|---|---|
| Negative control |
BGC |
- |
- |
- |
- |
| Positive control: PEP analogue |
FCN |
BtuC |
× |
× |
- |
| Positive control: sulfonamide |
YTZ |
FolP |
× |
× |
- |
| Positve control: trimethoprim |
TOP |
RibD |
× |
× |
× |
| Positve control: trimethoprim |
TOP |
IspU |
× |
× |
× |
| Positve control: trimethoprim |
TOP |
EntA |
× |
× |
× |
| Positve control: trimethoprim |
TOP |
FabG |
× |
× |
× |
| Positve control: trimethoprim |
TOP |
KdtA |
× |
× |
- |
| Positve control: trimethoprim |
TOP |
MurJ |
× |
× |
- |
| Positve control: trimethoprim |
TOP |
WaaB |
× |
× |
- |
| Positve control: trimethoprim |
TOP |
MenH |
× |
× |
- |
| Positve control: trimethoprim |
TOP |
WaaQ |
× |
× |
- |
| Positve control: trimethoprim |
TOP |
MoeA |
× |
× |
- |
| Positve control: trimethoprim |
TOP |
TyrA |
× |
× |
- |
| Positve control: chlorophenol |
H3P |
- |
- |
- |
- |
| Antibacterials of unknown mechanism |
028 |
IspA |
× |
× |
× |
| Antibacterials of unknown mechanism |
028 |
IspB |
× |
× |
× |
| Antibacterials of unknown mechanism |
4AZ |
- |
- |
- |
- |
| Antibacterials of unknown mechanism |
2OB |
PheA |
× |
× |
× |
| Antibacterials of unknown mechanism |
2OB |
AcpP |
× |
× |
× |
| Antibacterials of unknown mechanism |
2OB |
EntA |
× |
× |
× |
| Antibacterials of unknown mechanism |
2OB |
AtpB |
× |
× |
× |
| Antibacterials of unknown mechanism |
2OB |
CyoB |
× |
× |
× |
| Antibacterials of unknown mechanism |
2OB |
Cytochrome bo terminal oxidase |
× |
× |
× |
| Antibacterials of unknown mechanism |
2OB |
Succinate dehydrogenase |
× |
× |
× |
| Antibacterials of unknown mechanism |
2OB |
MurJ |
× |
× |
- |
| Antibacterials of unknown mechanism |
2OB |
ProC |
× |
× |
- |
| Antibacterials of unknown mechanism |
2OB |
ArgA |
× |
× |
- |
| Antibacterials of unknown mechanism |
2OB |
IspU |
× |
× |
- |
| Antibacterials of unknown mechanism |
2OB |
NuoB |
× |
× |
- |
| Antibacterials of unknown mechanism |
2OB |
CyoC |
× |
× |
- |
| Antibacterials of unknown mechanism |
2OB |
GdhA |
× |
× |
- |
| Antibacterials of unknown mechanism |
2OB |
PpK |
× |
× |
- |
| Antibacterials of unknown mechanism |
2OB |
FadE |
× |
× |
- |
| Novel target: TrpB |
F6F |
TrpB |
× |
× |
× |
| Novel target: TrpB |
PLT |
TrpB |
× |
× |
× |
| Novel target: TrpB |
7MN |
TrpB |
× |
× |
× |
| Novel target: TrpB |
IDM |
TrpB |
× |
× |
× |
| Novel target: TrpB |
PLS |
TrpB |
× |
× |
× |
| Novel target: PdxB |
- |
PdxB |
- |
× |
- |
| Novel target: PyrE | - | PyrE | - | × | - |