Overview
Basic information about this protein and its source genome.
- Accession
- PA0816
- Gene
- PA0816
- Status
- annotated
- Amino acids
- 294
- Structure source
- AlphaFold
Target profile
Computed evidence for target prioritization.
- Human off-target
- No hit
- Gut microbiome off-target
- hit
- Essential (DEG)
- N
- Localization
- Cytoplasmic
Selected Druggability evidence
Selected Druggability is the FPocket score chosen for ranking using the curated structure priority. The 3D viewer may show a different loaded structure, so its visible pockets can differ.
Sequence
Primary amino-acid sequence viewer.
Functional Annotations
Enzyme classification and Gene Ontology terms linked to this protein.
Gene Ontology (GO)
3- GO:0003700 A transcription regulator activity that modulates transcription of gene sets via selective and non-covalent binding to a specific double-stranded genomic DNA sequence (sometimes referred to as a motif) within a cis-regulatory region. Regulatory regions include promoters (proximal and distal) and enhancers. Genes are transcriptional units, and include bacterial operons.
- GO:0000976 Binding to a specific sequence of DNA that is part of a regulatory region that controls transcription of that section of the DNA. The transcribed region might be described as a gene, cistron, or operon.
- GO:0006355 Any process that modulates the frequency, rate or extent of cellular DNA-templated transcription.
Sequence Features
Domain/signature hits from InterPro and related databases.
Show feature table
| Start | End | DB | Term | Name |
|---|---|---|---|---|
| 82 | 285 | SUPERFAMILY | SSF53850 | Periplasmic binding protein-like II |
| 1 | 57 | ProSiteProfiles | PS50931 | LysR-type HTH domain profile. |
| 1 | 57 | InterPro | IPR000847 | Transcription regulator HTH, LysR |
| 38 | 49 | PRINTS | PR00039 | LysR bacterial regulatory protein HTH signature |
| 38 | 49 | InterPro | IPR000847 | Transcription regulator HTH, LysR |
| 28 | 38 | PRINTS | PR00039 | LysR bacterial regulatory protein HTH signature |
| 28 | 38 | InterPro | IPR000847 | Transcription regulator HTH, LysR |
| 17 | 28 | PRINTS | PR00039 | LysR bacterial regulatory protein HTH signature |
| 17 | 28 | InterPro | IPR000847 | Transcription regulator HTH, LysR |
| 1 | 81 | FunFam | G3DSA:1.10.10.10:FF:000001 | LysR family transcriptional regulator |
| 3 | 105 | SUPERFAMILY | SSF46785 | Winged helix DNA-binding domain |
| 3 | 105 | InterPro | IPR036390 | Winged helix DNA-binding domain superfamily |
| 2 | 61 | Pfam | PF00126 | Bacterial regulatory helix-turn-helix protein, lysR family |
| 2 | 61 | InterPro | IPR000847 | Transcription regulator HTH, LysR |
| 86 | 280 | CDD | cd08427 | PBP2_LTTR_like_2 |
| 81 | 283 | Pfam | PF03466 | LysR substrate binding domain |
| 81 | 283 | InterPro | IPR005119 | LysR, substrate-binding |
| 1 | 79 | Gene3D | G3DSA:1.10.10.10 | - |
| 1 | 79 | InterPro | IPR036388 | Winged helix-like DNA-binding domain superfamily |
| 87 | 291 | Gene3D | G3DSA:3.40.190.290 | - |
| 1 | 287 | PANTHER | PTHR30126 | HTH-TYPE TRANSCRIPTIONAL REGULATOR |
3D Structure
Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; predicted models typically cover the full protein.
Loading 3D structure...
Structural evidence
0 + 1Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.
| Entry | Method | Resolution | Chain | Coverage | Links | Status |
|---|---|---|---|---|---|---|
|
AlphaFold
PA0816
|
AlphaFold | — | — | full sequence | — | Viewing |
Pocket details FPocket · P2Rank — toggle visibility and zoom from here, or open full viewer
Pockets (FPOCKET)
Showing top-ranked FPocket candidates by druggability. Druggability is color-coded: high (0.7 or higher), medium (0.4 to 0.69), low (below 0.4).
| FPOCKET | Sticks | Spheres | Surfaces | Druggability | Labels | Zoom | Positions |
|---|---|---|---|---|---|---|---|
| 8 | 0.893 |
Ligand evidence
Ligands grouped by evidence source. PDB ligands keep the source crystal visible, and loaded crystals can be opened directly in the structure viewer.
Highest-confidence structural evidence: ligands co-crystallized with this exact protein. If the source PDB is loaded in TPW, use Open crystal to inspect it in the structure viewer.
No PDB structure with a co-crystallized ligand found for this exact protein.
Structural evidence inferred from similar proteins. The source crystal indicates where the ligand was observed; the UniProt column identifies the homologous protein carrying that ligand.
| Ligand | Source crystal | UniProt (homolog) | MW · LogP · TPSA | Lipinski | PAINS | SMILES |
|---|---|---|---|---|---|---|
| 1PS | Q8NP91 | 201.2 Da LogP -0.09 TPSA 61.1 | ✓ Ro5 | ✓ Clean |
c1cc[n+](cc1)CCCS(=O)(=O)[O-]
|
|
| AKG | P73862 | 146.1 Da LogP -0.50 TPSA 91.7 | ✓ Ro5 | ✓ Clean |
C(CC(=O)O)C(=O)C(=O)O
|
|
| CCU | P07774 | 142.1 Da LogP 0.27 TPSA 74.6 | ✓ Ro5 | ✓ Clean |
C(=C/C(=O)O)/C=C\C(=O)O
|
|
| FOR | Q8NP91 | 30.0 Da LogP -0.18 TPSA 17.1 | ✓ Ro5 | ✓ Clean |
C=O
|
|
| OAS | P06614 | 147.1 Da LogP -1.04 TPSA 89.6 | ✓ Ro5 | ✓ Clean |
CC(=O)OC[C@@H](C(=O)O)N
|
|
| PEO | Q8NP91 | 34.0 Da LogP 0.02 TPSA 40.5 | ✓ Ro5 | ✓ Clean |
OO
|
|
| RUB | Q9F1R2 | 310.1 Da LogP -2.50 TPSA 191.0 | 1 viol. | ✓ Clean |
C([C@H]([C@H](C(=O)COP(=O)(O)O)O)O)OP(=O)(O)O
|
|
| SAC | P06614 | 147.1 Da LogP -1.43 TPSA 86.6 | ✓ Ro5 | ✓ Clean |
CC(=O)N[C@@H](CO)C(=O)O
|
Experimental bioactivity from ChEMBL measured directly on this protein. Score = pchembl (−log Ki/IC₅₀; higher = more potent).
No ChEMBL bioactivity data found for this exact protein.
Bioactivity inferred from similar proteins in ChEMBL. Score = pchembl (−log Ki/IC₅₀; higher = more potent).
No ChEMBL hits found through similar proteins.
Proposed virtual-screening candidates from ZINC. Score = Tanimoto similarity to a known binder (0–1; higher = more similar).
| Ligand | Tanimoto | MW · LogP · TPSA | Lipinski | PAINS | SMILES |
|---|---|---|---|---|---|
| ZINC3870277 | 1.000 | 310.1 Da LogP -2.50 TPSA 191.0 | 1 viol. | ✓ Clean |
O=C(COP(=O)(O)O)[C@H](O)[C@H](O)COP(=O)(O)O
|
| ZINC12502210 | 0.793 | 340.1 Da LogP -3.14 TPSA 211.3 | 1 viol. | ✓ Clean |
O=C(COP(=O)(O)O)[C@H](O)[C@H](O)[C@@H](O)COP(=O…
|
| ZINC12502212 | 0.793 | 340.1 Da LogP -3.14 TPSA 211.3 | 1 viol. | ✓ Clean |
O=C(COP(=O)(O)O)[C@H](O)[C@H](O)[C@H](O)COP(=O)…
|
| ZINC12502214 | 0.793 | 340.1 Da LogP -3.14 TPSA 211.3 | 1 viol. | ✓ Clean |
O=C(COP(=O)(O)O)[C@H](O)[C@@H](O)[C@@H](O)COP(=…
|
| ZINC12502216 | 0.793 | 340.1 Da LogP -3.14 TPSA 211.3 | 1 viol. | ✓ Clean |
O=C(COP(=O)(O)O)[C@H](O)[C@@H](O)[C@H](O)COP(=O…
|
| ZINC4523251 | 0.793 | 340.1 Da LogP -3.14 TPSA 211.3 | 1 viol. | ✓ Clean |
O=C(COP(=O)(O)O)[C@@H](O)[C@@H](O)[C@@H](O)COP(…
|
| ZINC4523255 | 0.793 | 340.1 Da LogP -3.14 TPSA 211.3 | 1 viol. | ✓ Clean |
O=C(COP(=O)(O)O)[C@@H](O)[C@@H](O)[C@H](O)COP(=…
|
| ZINC4523257 | 0.793 | 340.1 Da LogP -3.14 TPSA 211.3 | 1 viol. | ✓ Clean |
O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H](O)COP(=…
|
| ZINC4523259 | 0.793 | 340.1 Da LogP -3.14 TPSA 211.3 | 1 viol. | ✓ Clean |
O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O…
|
| ZINC1529626 | 0.724 | 230.1 Da LogP -2.62 TPSA 144.5 | ✓ Ro5 | ✓ Clean |
O=C(CO)[C@H](O)[C@@H](O)COP(=O)(O)O
|
| ZINC1532567 | 0.724 | 230.1 Da LogP -2.62 TPSA 144.5 | ✓ Ro5 | ✓ Clean |
O=C(CO)[C@H](O)[C@H](O)COP(=O)(O)O
|
| ZINC1532851 | 0.724 | 230.1 Da LogP -2.62 TPSA 144.5 | ✓ Ro5 | ✓ Clean |
O=C(CO)[C@@H](O)[C@@H](O)COP(=O)(O)O
|
| ZINC30320708 | 0.724 | 230.1 Da LogP -2.62 TPSA 144.5 | ✓ Ro5 | ✓ Clean |
O=C(CO)[C@@H](O)[C@H](O)COP(=O)(O)O
|
| ZINC31259596 | 0.724 | 230.1 Da LogP -2.62 TPSA 144.5 | ✓ Ro5 | ✓ Clean |
O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)CO
|
| ZINC31259600 | 0.724 | 230.1 Da LogP -2.62 TPSA 144.5 | ✓ Ro5 | ✓ Clean |
O=C(COP(=O)(O)O)[C@@H](O)[C@@H](O)CO
|
| ZINC3869804 | 0.724 | 230.1 Da LogP -2.62 TPSA 144.5 | ✓ Ro5 | ✓ Clean |
O=C(COP(=O)(O)O)[C@H](O)[C@@H](O)CO
|
| ZINC3869805 | 0.724 | 230.1 Da LogP -2.62 TPSA 144.5 | ✓ Ro5 | ✓ Clean |
O=C(COP(=O)(O)O)[C@H](O)[C@H](O)CO
|
| ZINC1560408815 | 0.656 | 339.1 Da LogP -1.87 TPSA 214.1 | 1 viol. | ✓ Clean |
[O]/C(COP(=O)(O)O)=C(/O)[C@H](O)[C@H](O)COP(=O)…
|
| ZINC5830339 | 0.645 | 231.1 Da LogP -2.68 TPSA 156.5 | 1 viol. | ✓ Clean |
O=C(NO)[C@H](O)[C@H](O)COP(=O)(O)O
|
| ZINC4521819 | 0.643 | 202.3 Da LogP 0.25 TPSA 58.3 | ✓ Ro5 | ✓ Clean |
O=S(=O)(O)CCC[n+]1ccccc1
|
| ZINC18140538 | 0.625 | 260.1 Da LogP -3.26 TPSA 164.8 | 1 viol. | ✓ Clean |
O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)CO
|
| ZINC100029384 | 0.594 | 244.1 Da LogP -2.23 TPSA 144.5 | ✓ Ro5 | ✓ Clean |
C[C@H](O)[C@@H](O)[C@@H](O)C(=O)COP(=O)(O)O
|
| ZINC1602740 | 0.593 | 201.2 Da LogP 0.19 TPSA 83.5 | ✓ Ro5 | ✓ Clean |
CC(=O)N[C@@H](C[C@H](C)C(C)=O)C(=O)O
|
| ZINC1602741 | 0.593 | 201.2 Da LogP 0.19 TPSA 83.5 | ✓ Ro5 | ✓ Clean |
CC(=O)N[C@@H](C[C@@H](C)C(C)=O)C(=O)O
|
| ZINC1602742 | 0.593 | 201.2 Da LogP 0.19 TPSA 83.5 | ✓ Ro5 | ✓ Clean |
CC(=O)N[C@H](C[C@H](C)C(C)=O)C(=O)O
|
| ZINC1602743 | 0.593 | 201.2 Da LogP 0.19 TPSA 83.5 | ✓ Ro5 | ✓ Clean |
CC(=O)N[C@H](C[C@@H](C)C(C)=O)C(=O)O
|
| ZINC4831627 | 0.593 | 370.5 Da LogP -0.21 TPSA 76.0 | ✓ Ro5 | ✓ Clean |
O=S(=O)(CC[n+]1ccccc1)CCS(=O)(=O)CC[n+]1ccccc1
|
| ZINC2560841 | 0.586 | 204.2 Da LogP -2.32 TPSA 115.7 | ✓ Ro5 | ✓ Clean |
CC(=O)N[C@@H](CO)C(=O)NCC(=O)O
|
| ZINC1706207 | 0.583 | 202.2 Da LogP 0.32 TPSA 69.7 | ✓ Ro5 | ✓ Clean |
CC(=O)OCC(COC(C)=O)C(C)=O
|
| ZINC100065511 | 0.576 | 260.1 Da LogP -3.26 TPSA 164.8 | 1 viol. | ✓ Clean |
O=C(CO)[C@H](O)[C@H](O)[C@@H](O)COP(=O)(O)O
|
| ZINC100085043 | 0.576 | 260.1 Da LogP -3.26 TPSA 164.8 | 1 viol. | ✓ Clean |
O=C(CO)[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
|
| ZINC104869937 | 0.576 | 260.1 Da LogP -3.26 TPSA 164.8 | 1 viol. | ✓ Clean |
O=C(CO)[C@H](O)[C@@H](O)[C@@H](O)COP(=O)(O)O
|
| ZINC13537943 | 0.576 | 260.1 Da LogP -3.26 TPSA 164.8 | 1 viol. | ✓ Clean |
O=C(CO)[C@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O
|
| ZINC85994845 | 0.576 | 260.1 Da LogP -3.26 TPSA 164.8 | 1 viol. | ✓ Clean |
O=C(CO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
|
| ZINC2019971 | 0.571 | 205.2 Da LogP -0.14 TPSA 83.5 | ✓ Ro5 | ✓ Clean |
CC(=O)N[C@@H](CSC(C)=O)C(=O)O
|
| ZINC6186192 | 0.571 | 205.2 Da LogP -0.14 TPSA 83.5 | ✓ Ro5 | ✓ Clean |
CC(=O)N[C@H](CSC(C)=O)C(=O)O
|
| ZINC22112620 | 0.567 | 216.3 Da LogP 0.64 TPSA 58.3 | ✓ Ro5 | ✓ Clean |
O=S(=O)(O)CCCC[n+]1ccccc1
|
| ZINC2539634 | 0.567 | 207.3 Da LogP -0.70 TPSA 86.6 | ✓ Ro5 | ✓ Clean |
CC(=O)N[C@@H](CSCCO)C(=O)O
|
| ZINC70665010 | 0.567 | 287.4 Da LogP 3.73 TPSA 72.5 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCCCOC[C@@H](N)C(=O)O
|
| ZINC71773060 | 0.567 | 207.2 Da LogP 0.37 TPSA 66.4 | ✓ Ro5 | ✓ Clean |
CC(=O)N[C@@H](CO)C(=O)c1ccccc1
|
| ZINC71773061 | 0.567 | 207.2 Da LogP 0.37 TPSA 66.4 | ✓ Ro5 | ✓ Clean |
CC(=O)N[C@H](CO)C(=O)c1ccccc1
|
| ZINC22067319 | 0.563 | 267.3 Da LogP -1.98 TPSA 127.1 | ✓ Ro5 | ✓ Clean |
CC(=O)N[C@@H](CSC[C@@H](O)[C@@H](O)CO)C(=O)O
|
| ZINC22067322 | 0.563 | 267.3 Da LogP -1.98 TPSA 127.1 | ✓ Ro5 | ✓ Clean |
CC(=O)N[C@@H](CSC[C@H](O)[C@@H](O)CO)C(=O)O
|
| ZINC22067325 | 0.563 | 267.3 Da LogP -1.98 TPSA 127.1 | ✓ Ro5 | ✓ Clean |
CC(=O)N[C@@H](CSC[C@@H](O)[C@H](O)CO)C(=O)O
|
| ZINC22067328 | 0.563 | 267.3 Da LogP -1.98 TPSA 127.1 | ✓ Ro5 | ✓ Clean |
CC(=O)N[C@@H](CSC[C@H](O)[C@H](O)CO)C(=O)O
|
| ZINC5132038 | 0.559 | 290.2 Da LogP -3.90 TPSA 185.0 | 1 viol. | ✓ Clean |
O=C(CO)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)…
|
| ZINC34182898 | 0.552 | 221.2 Da LogP -0.61 TPSA 103.7 | ✓ Ro5 | ✓ Clean |
CC(=O)N[C@H](CSCC(=O)O)C(=O)O
|
| ZINC34287799 | 0.552 | 213.2 Da LogP 0.92 TPSA 66.4 | ✓ Ro5 | ✓ Clean |
CC(=O)N[C@@H](CCC(F)(F)F)C(=O)O
|
| ZINC34287800 | 0.552 | 213.2 Da LogP 0.92 TPSA 66.4 | ✓ Ro5 | ✓ Clean |
CC(=O)N[C@H](CCC(F)(F)F)C(=O)O
|
| ZINC5167323 | 0.552 | 221.2 Da LogP -0.61 TPSA 103.7 | ✓ Ro5 | ✓ Clean |
CC(=O)N[C@@H](CSCC(=O)O)C(=O)O
|
PDB and ChEMBL records on this protein are shown in full. ChEMBL records from similar proteins are capped at the top 100 per protein (by pchembl) and ZINC at the top 50 (Tanimoto ≥ 0.5). ADME columns are descriptor-based screening flags, not experimental toxicity results.