Amino acids
312
Annotations
9
Features
21
PDB binders
8
Druggability
0.869
Overview
Basic information about this protein and its source genome.
- Accession
- PA2258
- Gene
- ptxR PA2258
- Status
- annotated
- Amino acids
- 312
- Structure source
- AlphaFold
GO
GO:0032993 A macromolecular complex containing both protein and DNA molecules.
GO:0001216 A DNA-binding transcription factor activity that activates or increases transcription of specific gene sets.
GO:0003950 Catalysis of the reaction: NAD+ + (ADP-D-ribosyl)(n)-acceptor = nicotinamide + (ADP-D-ribosyl)(n+1)-acceptor.
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:1900377 Any process that stops, prevents or reduces the frequency, rate or extent of secondary metabolite biosynthetic process.
GO:0045893 Any process that activates or increases the frequency, rate or extent of cellular DNA-templated transcription.
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.
FPocket
0.869
Sequence
Primary amino-acid sequence viewer.
Functional Annotations
Enzyme classification and Gene Ontology terms linked to this protein.
9 GO
Gene Ontology (GO)
9- GO:0032993 A macromolecular complex containing both protein and DNA molecules.
- GO:0001216 A DNA-binding transcription factor activity that activates or increases transcription of specific gene sets.
- GO:0003950 Catalysis of the reaction: NAD+ + (ADP-D-ribosyl)(n)-acceptor = nicotinamide + (ADP-D-ribosyl)(n+1)-acceptor.
- 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:1900377 Any process that stops, prevents or reduces the frequency, rate or extent of secondary metabolite biosynthetic process.
- GO:0045893 Any process that activates or increases the frequency, rate or extent of cellular DNA-templated transcription.
- GO:0045862 Any process that activates or increases the frequency, rate or extent of the hydrolysis of a peptide bond or bonds within a protein.
- GO:0006355 Any process that modulates the frequency, rate or extent of cellular DNA-templated transcription.
- 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.
Sequence Features
Domain/signature hits from InterPro and related databases.
21 records
Show feature table
| Start | End | DB | Term | Name |
|---|---|---|---|---|
| 98 | 305 | SUPERFAMILY | SSF53850 | Periplasmic binding protein-like II |
| 11 | 97 | SUPERFAMILY | SSF46785 | Winged helix DNA-binding domain |
| 11 | 97 | InterPro | IPR036390 | Winged helix DNA-binding domain superfamily |
| 9 | 306 | PANTHER | PTHR30537 | HTH-TYPE TRANSCRIPTIONAL REGULATOR |
| 101 | 297 | CDD | cd08422 | PBP2_CrgA_like |
| 96 | 300 | Gene3D | G3DSA:3.40.190.290 | - |
| 11 | 68 | ProSiteProfiles | PS50931 | LysR-type HTH domain profile. |
| 11 | 68 | InterPro | IPR000847 | Transcription regulator HTH, LysR |
| 13 | 72 | Pfam | PF00126 | Bacterial regulatory helix-turn-helix protein, lysR family |
| 13 | 72 | InterPro | IPR000847 | Transcription regulator HTH, LysR |
| 97 | 301 | Pfam | PF03466 | LysR substrate binding domain |
| 97 | 301 | InterPro | IPR005119 | LysR, substrate-binding |
| 11 | 94 | FunFam | G3DSA:1.10.10.10:FF:000001 | LysR family transcriptional regulator |
| 28 | 39 | PRINTS | PR00039 | LysR bacterial regulatory protein HTH signature |
| 28 | 39 | InterPro | IPR000847 | Transcription regulator HTH, LysR |
| 39 | 49 | PRINTS | PR00039 | LysR bacterial regulatory protein HTH signature |
| 39 | 49 | InterPro | IPR000847 | Transcription regulator HTH, LysR |
| 49 | 60 | PRINTS | PR00039 | LysR bacterial regulatory protein HTH signature |
| 49 | 60 | InterPro | IPR000847 | Transcription regulator HTH, LysR |
| 4 | 94 | Gene3D | G3DSA:1.10.10.10 | - |
| 4 | 94 | InterPro | IPR036388 | Winged helix-like DNA-binding domain superfamily |
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...
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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
PA2258
|
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 |
|---|---|---|---|---|---|---|---|
| 2 | 0.869 | ||||||
| 1 | 0.783 | ||||||
| 3 | 0.235 |
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.
58 records
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
|
|
| BEZ | O68014 | 122.1 Da LogP 1.38 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
c1ccc(cc1)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
|
|
| MLI | O68014 | 102.0 Da LogP -3.12 TPSA 80.3 | ✓ Ro5 | ✓ Clean |
C(C(=O)[O-])C(=O)[O-]
|
|
| 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
|
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
|
| ZINC3269660 | 0.824 | 254.2 Da LogP 2.45 TPSA 71.4 | ✓ Ro5 | Alert |
O=C(O)c1ccc(C(=O)C(=O)c2ccccc2)cc1
|
| 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…
|
| ZINC2504355 | 0.778 | 226.2 Da LogP 2.62 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
O=C(O)c1ccc(C(=O)c2ccccc2)cc1
|
| 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
|
| ZINC1672966 | 0.688 | 210.2 Da LogP 2.75 TPSA 34.1 | ✓ Ro5 | Alert |
O=C(C(=O)c1ccccc1)c1ccccc1
|
| ZINC34057267 | 0.684 | 274.3 Da LogP 4.72 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
O=C(O)c1ccc(-c2ccc(-c3ccccc3)cc2)cc1
|
| 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)…
|
| ZINC114185151 | 0.647 | 298.2 Da LogP 2.15 TPSA 108.7 | ✓ Ro5 | Alert |
O=C(O)c1ccc(C(=O)C(=O)c2ccc(C(=O)O)cc2)cc1
|
| ZINC1590838 | 0.647 | 342.4 Da LogP 3.82 TPSA 68.3 | ✓ Ro5 | Alert |
O=C(C(=O)c1ccc(C(=O)C(=O)c2ccccc2)cc1)c1ccccc1
|
| ZINC16133932 | 0.647 | 474.5 Da LogP 4.88 TPSA 102.4 | ✓ Ro5 | Alert |
O=C(C(=O)c1ccc(C(=O)C(=O)c2ccc(C(=O)C(=O)c3cccc…
|
| 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
|
| ZINC1070912 | 0.611 | 286.3 Da LogP 4.15 TPSA 34.1 | ✓ Ro5 | ✓ Clean |
O=C(c1ccccc1)c1ccc(C(=O)c2ccccc2)cc1
|
| ZINC134079 | 0.611 | 242.2 Da LogP 2.75 TPSA 74.6 | ✓ Ro5 | ✓ Clean |
O=C(O)c1ccc(-c2ccc(C(=O)O)cc2)cc1
|
| ZINC1640789 | 0.611 | 374.3 Da LogP 3.55 TPSA 108.7 | ✓ Ro5 | ✓ Clean |
O=C(O)c1ccc(C(=O)c2ccc(C(=O)c3ccc(C(=O)O)cc3)cc…
|
| ZINC2146859 | 0.611 | 270.2 Da LogP 2.31 TPSA 91.7 | ✓ Ro5 | ✓ Clean |
O=C(O)c1ccc(C(=O)c2ccc(C(=O)O)cc2)cc1
|
| ZINC3147211 | 0.611 | 318.3 Da LogP 4.42 TPSA 74.6 | ✓ Ro5 | ✓ Clean |
O=C(O)c1ccc(-c2ccc(-c3ccc(C(=O)O)cc3)cc2)cc1
|
| ZINC2539781 | 0.600 | 382.1 Da LogP 4.24 TPSA 34.1 | ✓ Ro5 | ✓ Clean |
O=C(c1ccccc1)C(Br)(Br)C(=O)c1ccccc1
|
| 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
|
| 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
|
| ZINC100009533 | 0.591 | 226.2 Da LogP 3.80 TPSA 62.0 | ✓ Ro5 | Alert |
O=C(O)c1ccc(/N=N\c2ccccc2)cc1
|
| ZINC12956625 | 0.591 | 226.2 Da LogP 3.80 TPSA 62.0 | ✓ Ro5 | Alert |
O=C(O)c1ccc(N=Nc2ccccc2)cc1
|
| ZINC1601737 | 0.591 | 213.2 Da LogP 3.13 TPSA 49.3 | ✓ Ro5 | ✓ Clean |
O=C(O)c1ccc(Nc2ccccc2)cc1
|
| ZINC1689689 | 0.591 | 228.3 Da LogP 2.82 TPSA 61.4 | ✓ Ro5 | ✓ Clean |
O=C(O)c1ccc(NNc2ccccc2)cc1
|
| ZINC1697492 | 0.591 | 212.2 Da LogP 2.98 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
O=C(O)c1ccc(Cc2ccccc2)cc1
|
| ZINC169818652 | 0.591 | 380.5 Da LogP 2.76 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
O=C(O)c1ccc([Si](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
|
| ZINC33759110 | 0.591 | 224.3 Da LogP 3.56 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
O=C(O)c1ccc(/C=C/c2ccccc2)cc1
|
| ZINC346053 | 0.591 | 289.3 Da LogP 4.85 TPSA 40.5 | ✓ Ro5 | ✓ Clean |
O=C(O)c1ccc(N(c2ccccc2)c2ccccc2)cc1
|
| ZINC396612 | 0.591 | 230.3 Da LogP 3.54 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
O=C(O)c1ccc(Sc2ccccc2)cc1
|
| ZINC409186 | 0.591 | 226.2 Da LogP 2.62 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
O=C(O)c1cccc(C(=O)c2ccccc2)c1
|
| ZINC409394 | 0.591 | 226.3 Da LogP 3.17 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
O=C(O)c1ccc(CCc2ccccc2)cc1
|
| ZINC4403618 | 0.591 | 226.2 Da LogP 3.80 TPSA 62.0 | ✓ Ro5 | Alert |
O=C(O)c1ccc(/N=N/c2ccccc2)cc1
|
| ZINC4802802 | 0.591 | 288.3 Da LogP 4.57 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
O=C(O)c1ccc(C(c2ccccc2)c2ccccc2)cc1
|
| ZINC5538754 | 0.591 | 304.3 Da LogP 3.67 TPSA 57.5 | ✓ Ro5 | ✓ Clean |
O=C(O)c1ccc(C(O)(c2ccccc2)c2ccccc2)cc1
|
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.