Overview
Basic information about this protein and its source genome.
- Accession
- PA2121
- Gene
- PA2121
- Status
- annotated
- Amino acids
- 301
- 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:0003677 Any molecular function by which a gene product interacts selectively and non-covalently with DNA (deoxyribonucleic acid).
- 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: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 |
|---|---|---|---|---|
| 8 | 65 | ProSiteProfiles | PS50931 | LysR-type HTH domain profile. |
| 8 | 65 | InterPro | IPR000847 | Transcription regulator HTH, LysR |
| 36 | 46 | PRINTS | PR00039 | LysR bacterial regulatory protein HTH signature |
| 36 | 46 | InterPro | IPR000847 | Transcription regulator HTH, LysR |
| 46 | 57 | PRINTS | PR00039 | LysR bacterial regulatory protein HTH signature |
| 46 | 57 | InterPro | IPR000847 | Transcription regulator HTH, LysR |
| 25 | 36 | PRINTS | PR00039 | LysR bacterial regulatory protein HTH signature |
| 25 | 36 | InterPro | IPR000847 | Transcription regulator HTH, LysR |
| 10 | 68 | Pfam | PF00126 | Bacterial regulatory helix-turn-helix protein, lysR family |
| 10 | 68 | InterPro | IPR000847 | Transcription regulator HTH, LysR |
| 5 | 85 | SUPERFAMILY | SSF46785 | Winged helix DNA-binding domain |
| 5 | 85 | InterPro | IPR036390 | Winged helix DNA-binding domain superfamily |
| 3 | 298 | PANTHER | PTHR30118 | HTH-TYPE TRANSCRIPTIONAL REGULATOR LEUO-RELATED |
| 97 | 296 | Pfam | PF03466 | LysR substrate binding domain |
| 97 | 296 | InterPro | IPR005119 | LysR, substrate-binding |
| 96 | 297 | SUPERFAMILY | SSF53850 | Periplasmic binding protein-like II |
| 172 | 270 | Gene3D | G3DSA:3.40.190.10 | - |
| 96 | 294 | Gene3D | G3DSA:3.40.190.10 | - |
| 1 | 88 | Gene3D | G3DSA:1.10.10.10 | - |
| 1 | 88 | InterPro | IPR036388 | Winged helix-like DNA-binding domain superfamily |
| 99 | 298 | CDD | cd08417 | PBP2_Nitroaromatics_like |
| 99 | 298 | InterPro | IPR037402 | HTH-type transcriptional regulator YidZ, PBP2 domain |
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
PA2121
|
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 |
|---|---|---|---|---|---|---|---|
| 1 | 0.811 | ||||||
| 5 | 0.286 | ||||||
| 11 | 0.253 |
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 |
|---|---|---|---|---|---|---|
| AKG | P73862 | 146.1 Da LogP -0.50 TPSA 91.7 | ✓ Ro5 | ✓ Clean |
C(CC(=O)O)C(=O)C(=O)O
|
|
| PCI | P52679 | 266.3 Da LogP 4.66 TPSA 20.2 | ✓ Ro5 | ✓ Clean |
c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)O
|
|
| PEO | Q9HTL4 | 34.0 Da LogP 0.02 TPSA 40.5 | ✓ Ro5 | ✓ Clean |
OO
|
|
| PEU | Q7WT50 | 1221.5 Da LogP 0.06 TPSA 269.4 | 2 viol. | ✓ Clean |
COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO…
|
|
| SAL | Q7WT50 | 138.1 Da LogP 1.09 TPSA 57.5 | ✓ Ro5 | ✓ Clean |
c1ccc(c(c1)C(=O)O)O
|
|
| T6C | P52679 | 197.4 Da LogP 3.35 TPSA 20.2 | ✓ Ro5 | ✓ Clean |
c1c(cc(c(c1Cl)O)Cl)Cl
|
|
| TSU | P94678 | 172.2 Da LogP 1.24 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
Cc1ccc(cc1)S(=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 |
|---|---|---|---|---|---|
| ZINC1529471 | 1.000 | 266.3 Da LogP 4.66 TPSA 20.2 | ✓ Ro5 | ✓ Clean |
Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
|
| ZINC1580161 | 1.000 | 208.3 Da LogP -0.33 TPSA 57.2 | ✓ Ro5 | ✓ Clean |
COCCOCCOCCOCCO
|
| ZINC16052118 | 1.000 | 340.4 Da LogP -0.28 TPSA 84.8 | ✓ Ro5 | ✓ Clean |
COCCOCCOCCOCCOCCOCCOCCO
|
| ZINC16052257 | 1.000 | 384.5 Da LogP -0.26 TPSA 94.1 | ✓ Ro5 | ✓ Clean |
COCCOCCOCCOCCOCCOCCOCCOCCO
|
| ZINC34317654 | 1.000 | 472.6 Da LogP -0.23 TPSA 112.5 | 1 viol. | ✓ Clean |
COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
|
| ZINC44076059 | 1.000 | 428.5 Da LogP -0.24 TPSA 103.3 | ✓ Ro5 | ✓ Clean |
COCCOCCOCCOCCOCCOCCOCCOCCOCCO
|
| ZINC5210101 | 1.000 | 252.3 Da LogP -0.31 TPSA 66.4 | ✓ Ro5 | ✓ Clean |
COCCOCCOCCOCCOCCO
|
| ZINC5997860 | 1.000 | 296.4 Da LogP -0.29 TPSA 75.6 | ✓ Ro5 | ✓ Clean |
COCCOCCOCCOCCOCCOCCO
|
| ZINC225408 | 0.900 | 247.9 Da LogP 3.71 TPSA 40.5 | ✓ Ro5 | ✓ Clean |
Oc1c(Cl)c(Cl)c(O)c(Cl)c1Cl
|
| ZINC34564963 | 0.900 | 248.3 Da LogP 2.91 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
Cc1ccc(-c2ccc(S(=O)(=O)O)cc2)cc1
|
| ZINC154748 | 0.818 | 247.9 Da LogP 3.71 TPSA 40.5 | ✓ Ro5 | Alert |
Oc1c(O)c(Cl)c(Cl)c(Cl)c1Cl
|
| ZINC575419714 | 0.727 | 312.4 Da LogP 0.42 TPSA 66.4 | ✓ Ro5 | ✓ Clean |
COCCOCCOCCSCCOCCOCCO
|
| ZINC6093151 | 0.722 | 238.2 Da LogP 0.18 TPSA 108.7 | ✓ Ro5 | ✓ Clean |
O=S(=O)(O)c1ccc(S(=O)(=O)O)cc1
|
| ZINC115163232 | 0.700 | 222.3 Da LogP 0.07 TPSA 57.2 | ✓ Ro5 | ✓ Clean |
COCCOCCOCCOCCCO
|
| ZINC1866983 | 0.700 | 314.3 Da LogP 1.85 TPSA 108.7 | ✓ Ro5 | ✓ Clean |
O=S(=O)(O)c1ccc(-c2ccc(S(=O)(=O)O)cc2)cc1
|
| ZINC258837490 | 0.700 | 354.4 Da LogP 0.11 TPSA 84.8 | ✓ Ro5 | ✓ Clean |
COCCOCCOCCOCCOCCOCCOCCCO
|
| ZINC12501520 | 0.688 | 458.5 Da LogP -0.88 TPSA 123.5 | 1 viol. | ✓ Clean |
OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
|
| ZINC1692489 | 0.688 | 222.3 Da LogP 0.33 TPSA 46.2 | ✓ Ro5 | ✓ Clean |
COCCOCCOCCOCCOC
|
| ZINC3874716 | 0.688 | 414.5 Da LogP -0.90 TPSA 114.3 | ✓ Ro5 | ✓ Clean |
OCCOCCOCCOCCOCCOCCOCCOCCOCCO
|
| ZINC4283769 | 0.688 | 238.3 Da LogP -0.96 TPSA 77.4 | ✓ Ro5 | ✓ Clean |
OCCOCCOCCOCCOCCO
|
| ZINC4521548 | 0.688 | 282.3 Da LogP -0.95 TPSA 86.6 | ✓ Ro5 | ✓ Clean |
OCCOCCOCCOCCOCCOCCO
|
| ZINC4530388 | 0.688 | 266.3 Da LogP 0.35 TPSA 55.4 | ✓ Ro5 | ✓ Clean |
COCCOCCOCCOCCOCCOC
|
| ZINC5178829 | 0.688 | 326.4 Da LogP -0.93 TPSA 95.8 | ✓ Ro5 | ✓ Clean |
OCCOCCOCCOCCOCCOCCOCCO
|
| ZINC5178830 | 0.688 | 370.4 Da LogP -0.91 TPSA 105.1 | ✓ Ro5 | ✓ Clean |
OCCOCCOCCOCCOCCOCCOCCOCCO
|
| ZINC5701172 | 0.688 | 310.4 Da LogP 0.36 TPSA 64.6 | ✓ Ro5 | ✓ Clean |
COCCOCCOCCOCCOCCOCCOC
|
| ZINC5997861 | 0.688 | 398.5 Da LogP 0.40 TPSA 83.1 | ✓ Ro5 | ✓ Clean |
COCCOCCOCCOCCOCCOCCOCCOCCOC
|
| ZINC1657278 | 0.684 | 241.9 Da LogP 3.46 TPSA 20.2 | ✓ Ro5 | ✓ Clean |
Oc1c(Cl)cc(Cl)cc1Br
|
| ZINC575432150 | 0.667 | 344.4 Da LogP -0.89 TPSA 100.5 | ✓ Ro5 | ✓ Clean |
COCCOCCOCCS(=O)(=O)CCOCCOCCO
|
| ZINC1857524240 | 0.652 | 207.3 Da LogP -0.75 TPSA 60.0 | ✓ Ro5 | ✓ Clean |
COCCNCCOCCOCCO
|
| ZINC400143 | 0.652 | 214.2 Da LogP 2.76 TPSA 57.5 | ✓ Ro5 | ✓ Clean |
O=C(O)c1ccccc1-c1ccccc1O
|
| ZINC38392758 | 0.650 | 242.2 Da LogP 2.16 TPSA 74.6 | ✓ Ro5 | Alert |
O=C(C(=O)c1ccccc1O)c1ccccc1O
|
| ZINC394287 | 0.650 | 288.9 Da LogP 3.30 TPSA 20.2 | ✓ Ro5 | ✓ Clean |
Oc1c(Cl)cc(Cl)cc1I
|
| ZINC404363 | 0.650 | 214.2 Da LogP 2.33 TPSA 57.5 | ✓ Ro5 | ✓ Clean |
O=C(c1ccccc1O)c1ccccc1O
|
| ZINC82548310 | 0.636 | 236.3 Da LogP 0.34 TPSA 88.5 | ✓ Ro5 | ✓ Clean |
CS(=O)(=O)c1ccc(S(=O)(=O)O)cc1
|
| ZINC105146 | 0.619 | 242.2 Da LogP 2.75 TPSA 74.6 | ✓ Ro5 | ✓ Clean |
O=C(O)c1ccccc1-c1ccccc1C(=O)O
|
| ZINC133397 | 0.619 | 246.3 Da LogP 3.14 TPSA 34.1 | ✓ Ro5 | ✓ Clean |
Cc1ccc(S(=O)(=O)c2ccc(C)cc2)cc1
|
| ZINC34279126 | 0.615 | 222.3 Da LogP 2.39 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
Cc1ccc2cc(S(=O)(=O)O)ccc2c1
|
| ZINC36294287 | 0.607 | 248.3 Da LogP 2.91 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
Cc1cccc(-c2ccc(S(=O)(=O)O)cc2)c1
|
| ZINC5650743 | 0.600 | 222.3 Da LogP 0.07 TPSA 57.2 | ✓ Ro5 | ✓ Clean |
CCOCCOCCOCCOCCO
|
| ZINC6403917 | 0.600 | 354.4 Da LogP 0.11 TPSA 84.8 | ✓ Ro5 | ✓ Clean |
CCOCCOCCOCCOCCOCCOCCOCCO
|
| ZINC2062 | 0.593 | 258.2 Da LogP 2.31 TPSA 83.8 | ✓ Ro5 | ✓ Clean |
O=C(Oc1ccccc1C(=O)O)c1ccccc1O
|
| ZINC1565641 | 0.583 | 214.3 Da LogP 2.23 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
CC(C)(C)c1ccc(S(=O)(=O)O)cc1
|
| ZINC1661217 | 0.583 | 234.3 Da LogP 2.60 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
O=S(=O)(O)c1ccc(-c2ccccc2)cc1
|
| ZINC1857790631 | 0.583 | 280.3 Da LogP -0.39 TPSA 83.5 | ✓ Ro5 | ✓ Clean |
COC(=O)CCOCCOCCOCCOCCO
|
| ZINC196151418 | 0.583 | 266.3 Da LogP -0.78 TPSA 83.5 | ✓ Ro5 | ✓ Clean |
COC(=O)COCCOCCOCCOCCO
|
| ZINC202958272 | 0.583 | 236.3 Da LogP -0.41 TPSA 74.2 | ✓ Ro5 | ✓ Clean |
COC(=O)CCOCCOCCOCCO
|
| ZINC34111591 | 0.583 | 207.3 Da LogP -1.06 TPSA 62.2 | ✓ Ro5 | ✓ Clean |
COCCOCCN(CCO)CCO
|
| ZINC642881862 | 0.583 | 324.4 Da LogP -0.38 TPSA 92.7 | ✓ Ro5 | ✓ Clean |
COC(=O)CCOCCOCCOCCOCCOCCO
|
| ZINC82369423 | 0.583 | 217.0 Da LogP 1.85 TPSA 57.5 | ✓ Ro5 | ✓ Clean |
O=C(O)c1cccc(O)c1Br
|
| ZINC95713705 | 0.583 | 264.0 Da LogP 1.70 TPSA 57.5 | ✓ Ro5 | ✓ Clean |
O=C(O)c1cccc(O)c1I
|
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.