Protein profile
KP13_03378
HTH-type transcriptional repressor purR
Genome: KpKP13
Overview
Basic information about this protein and its source genome.
- Accession
- KP13_03378
- Gene
- purR AHE45757.1
- Status
- annotated
- Amino acids
- 327
- Structure source
- AlphaFold + ColabFold
Target profile
Computed evidence for target prioritization.
- Human off-target
- No hit
- Human identity (%)
- 0.0
- Gut microbiome off-target
- hit
- Essential (DEG)
- N
- DEG identity (%)
- 0.0
- Localization
- Cytoplasmic
- ColabFold pLDDT
- 91.36
Selected Druggability evidence
AlphaFold / UniProt modelSelected 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)
4- GO:0006355 Any process that modulates the frequency, rate or extent of cellular DNA-templated transcription.
- 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: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.
Sequence Features
Domain/signature hits from InterPro and related databases.
Show feature table
| Start | End | DB | Term | Name |
|---|---|---|---|---|
| 64 | 320 | SUPERFAMILY | SSF53822 | Periplasmic binding protein-like I |
| 64 | 320 | InterPro | IPR028082 | Periplasmic binding protein-like I |
| 7 | 61 | ProSiteProfiles | PS50932 | LacI-type HTH domain profile. |
| 7 | 61 | InterPro | IPR000843 | LacI-type HTH domain |
| 157 | 326 | Gene3D | G3DSA:3.40.50.2300 | - |
| 9 | 326 | PANTHER | PTHR30146 | LACI-RELATED TRANSCRIPTIONAL REPRESSOR |
| 11 | 61 | CDD | cd01392 | HTH_LacI |
| 11 | 61 | InterPro | IPR000843 | LacI-type HTH domain |
| 1 | 62 | Gene3D | G3DSA:1.10.260.40 | - |
| 1 | 62 | InterPro | IPR010982 | Lambda repressor-like, DNA-binding domain superfamily |
| 10 | 53 | Pfam | PF00356 | Bacterial regulatory proteins, lacI family |
| 10 | 53 | InterPro | IPR000843 | LacI-type HTH domain |
| 67 | 325 | CDD | cd06278 | PBP1_LacI-like |
| 6 | 76 | SMART | SM00354 | laci3 |
| 6 | 76 | InterPro | IPR000843 | LacI-type HTH domain |
| 63 | 154 | Gene3D | G3DSA:3.40.50.2300 | - |
| 174 | 325 | Pfam | PF13377 | Periplasmic binding protein-like domain |
| 174 | 325 | InterPro | IPR046335 | Transcriptional regulator LacI/GalR-like, sensor domain |
| 6 | 64 | SUPERFAMILY | SSF47413 | lambda repressor-like DNA-binding domains |
| 6 | 64 | InterPro | IPR010982 | Lambda repressor-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...
Structural evidence
0 + 2Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.
| Entry | Method | Resolution | Chain | Coverage | Links | Status |
|---|---|---|---|---|---|---|
|
AlphaFold
AF_A0A0H3GPU6
|
AlphaFold | — | — | full sequence | — | Viewing |
|
ColabFold
KP13_03378
|
ColabFold | — | — | full sequence | — | Loaded |
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 |
|---|---|---|---|---|---|---|---|
| 3 | 0.667 |
Pockets (P2RANK)
Showing top-ranked P2Rank candidates by probability. Probability is color-coded per P2Rank calibration: high (≥ 0.5), medium (0.2 – 0.49), low (< 0.2).
| P2RANK | Sticks | Spheres | Surfaces | Score | Probability | Labels | Zoom | Positions |
|---|---|---|---|---|---|---|---|---|
| 1 | 10.62 | 0.571 |
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 |
|---|---|---|---|---|---|---|---|
| 20 | 0.711 | ||||||
| 2 | 0.552 |
Pockets (P2RANK)
Showing top-ranked P2Rank candidates by probability. Probability is color-coded per P2Rank calibration: high (≥ 0.5), medium (0.2 – 0.49), low (< 0.2).
| P2RANK | Sticks | Spheres | Surfaces | Score | Probability | Labels | Zoom | Positions |
|---|---|---|---|---|---|---|---|---|
| 1 | 10.58 | 0.569 | ||||||
| 2 | 1.57 | 0.024 |
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 |
|---|---|---|---|---|---|---|
| 171 | P46828 | 201.2 Da LogP 0.99 TPSA 66.4 | ✓ Ro5 | ✓ Clean |
c1ccc(cc1)NCCS(=O)(=O)O
|
|
| 6MP | P0ACP7 | 134.1 Da LogP 0.66 TPSA 54.5 | ✓ Ro5 | ✓ Clean |
Cc1c2c(nc[nH]2)ncn1
|
|
| ADE | P0ACP7 | 135.1 Da LogP -0.06 TPSA 80.5 | ✓ Ro5 | ✓ Clean |
c1[nH]c2c(n1)c(ncn2)N
|
|
| GUN | P0ACP7 | 151.1 Da LogP -0.77 TPSA 100.5 | ✓ Ro5 | ✓ Clean |
c1[nH]c2c(n1)C(=O)NC(=N2)N
|
|
| HPA | P0ACP7 | 136.1 Da LogP -0.35 TPSA 74.4 | ✓ Ro5 | ✓ Clean |
c1[nH]c2c(n1)N=CNC2=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 |
|---|---|---|---|---|---|
| ZINC2170599 | 1.000 | 201.2 Da LogP 0.99 TPSA 66.4 | ✓ Ro5 | ✓ Clean |
O=S(=O)(O)CCNc1ccccc1
|
| ZINC2170604 | 0.786 | 215.3 Da LogP 1.38 TPSA 66.4 | ✓ Ro5 | ✓ Clean |
O=S(=O)(O)CCCNc1ccccc1
|
| ZINC9974955 | 0.625 | 215.0 Da LogP 0.41 TPSA 74.4 | ✓ Ro5 | ✓ Clean |
O=c1[nH]c(Br)nc2[nH]cnc12
|
| ZINC4430249 | 0.571 | 246.0 Da LogP 0.96 TPSA 54.5 | ✓ Ro5 | ✓ Clean |
Ic1ncnc2nc[nH]c12
|
| ZINC8627299 | 0.571 | 262.0 Da LogP 0.25 TPSA 74.4 | ✓ Ro5 | ✓ Clean |
O=c1[nH]cnc2nc(I)[nH]c12
|
| ZINC1648199 | 0.560 | 212.3 Da LogP 3.21 TPSA 24.1 | ✓ Ro5 | ✓ Clean |
c1ccc(NCCNc2ccccc2)cc1
|
| ZINC8615502 | 0.552 | 270.3 Da LogP 1.17 TPSA 108.9 | ✓ Ro5 | ✓ Clean |
c1nc(Sc2ncnc3nc[nH]c23)c2[nH]cnc2n1
|
| ZINC12174637 | 0.545 | 229.3 Da LogP 0.90 TPSA 83.5 | ✓ Ro5 | ✓ Clean |
O=C(CCS(=O)(=O)O)Nc1ccccc1
|
| ZINC43463386 | 0.533 | 261.0 Da LogP 0.54 TPSA 80.5 | ✓ Ro5 | ✓ Clean |
Nc1nc(I)nc2[nH]cnc12
|
| ZINC4552271 | 0.533 | 237.5 Da LogP 2.18 TPSA 54.5 | ✓ Ro5 | ✓ Clean |
ClC(Cl)(Cl)c1ncnc2[nH]cnc12
|
| ZINC4707072 | 0.533 | 214.0 Da LogP 0.70 TPSA 80.5 | ✓ Ro5 | ✓ Clean |
Nc1nc(Br)nc2[nH]cnc12
|
| ZINC12428236 | 0.529 | 232.2 Da LogP -0.74 TPSA 146.4 | ✓ Ro5 | ✓ Clean |
Nc1c2nc[nH]c2c(N)c2[nH]c(=O)c(=O)[nH]c12
|
| ZINC4806366 | 0.529 | 231.3 Da LogP 0.35 TPSA 86.6 | ✓ Ro5 | ✓ Clean |
O=S(=O)(O)C[C@@H](O)CNc1ccccc1
|
| ZINC1847900 | 0.519 | 226.3 Da LogP 3.60 TPSA 24.1 | ✓ Ro5 | ✓ Clean |
c1ccc(NCCCNc2ccccc2)cc1
|
| ZINC1574855 | 0.516 | 204.1 Da LogP 0.67 TPSA 74.4 | ✓ Ro5 | ✓ Clean |
O=c1[nH]cnc2nc(C(F)(F)F)[nH]c12
|
| ZINC95415357 | 0.515 | 228.3 Da LogP 1.04 TPSA 58.2 | ✓ Ro5 | ✓ Clean |
CCS(=O)(=O)NCCNc1ccccc1
|
| ZINC148572871 | 0.500 | 263.3 Da LogP 2.55 TPSA 66.4 | ✓ Ro5 | ✓ Clean |
O=S(=O)(O)c1ccccc1CNc1ccccc1
|
| ZINC1511379 | 0.500 | 230.0 Da LogP -0.01 TPSA 100.4 | ✓ Ro5 | ✓ Clean |
Nc1nc2[nH]c(Br)nc2c(=O)[nH]1
|
| ZINC238628781 | 0.500 | 213.2 Da LogP 0.71 TPSA 87.3 | ✓ Ro5 | ✓ Clean |
O=c1[nH]c(-c2ccccn2)nc2[nH]cnc12
|
| ZINC4878369 | 0.500 | 277.0 Da LogP -0.17 TPSA 100.4 | ✓ Ro5 | ✓ Clean |
Nc1nc2[nH]c(I)nc2c(=O)[nH]1
|
| ZINC5543260 | 0.500 | 200.2 Da LogP -0.40 TPSA 108.8 | ✓ Ro5 | ✓ Clean |
O=S(=O)(O)c1ncnc2[nH]cnc12
|
| ZINC6514392 | 0.500 | 260.3 Da LogP 1.65 TPSA 90.3 | ✓ Ro5 | ✓ Clean |
N=C(Nc1ccccc1)SCCS(=O)(=O)O
|
| ZINC757131928 | 0.500 | 227.2 Da LogP 0.25 TPSA 103.1 | ✓ Ro5 | ✓ Clean |
N#Cc1ccc(NCCS(=O)(=O)O)cn1
|
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.