Overview
Basic information about this protein and its source genome.
- Accession
- PA4987
- Gene
- PA4987
- Status
- annotated
- Amino acids
- 199
- 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 |
|---|---|---|---|---|
| 18 | 81 | SUPERFAMILY | SSF47413 | lambda repressor-like DNA-binding domains |
| 18 | 81 | InterPro | IPR010982 | Lambda repressor-like, DNA-binding domain superfamily |
| 108 | 198 | Gene3D | G3DSA:2.60.120.10 | Jelly Rolls |
| 108 | 198 | InterPro | IPR014710 | RmlC-like jelly roll fold |
| 127 | 193 | Pfam | PF07883 | Cupin domain |
| 127 | 193 | InterPro | IPR013096 | Cupin 2, conserved barrel |
| 24 | 78 | ProSiteProfiles | PS50943 | Cro/C1-type HTH domain profile. |
| 24 | 78 | InterPro | IPR001387 | Cro/C1-type helix-turn-helix domain |
| 19 | 198 | PANTHER | PTHR46797 | HTH-TYPE TRANSCRIPTIONAL REGULATOR |
| 21 | 78 | CDD | cd00093 | HTH_XRE |
| 21 | 78 | InterPro | IPR001387 | Cro/C1-type helix-turn-helix domain |
| 86 | 197 | SUPERFAMILY | SSF51182 | RmlC-like cupins |
| 86 | 197 | InterPro | IPR011051 | RmlC-like cupin domain superfamily |
| 24 | 78 | Pfam | PF01381 | Helix-turn-helix |
| 23 | 78 | SMART | SM00530 | mbf_short4 |
| 23 | 78 | InterPro | IPR001387 | Cro/C1-type helix-turn-helix domain |
| 9 | 85 | Gene3D | G3DSA:1.10.260.40 | - |
| 9 | 85 | InterPro | IPR010982 | Lambda repressor-like, DNA-binding domain superfamily |
| 107 | 195 | CDD | cd02209 | cupin_XRE_C |
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
PA4987
|
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 |
|---|---|---|---|---|---|---|---|
| 3 | 0.815 | ||||||
| 1 | 0.774 | ||||||
| 6 | 0.677 |
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 |
|---|---|---|---|---|---|---|
| MED | Q9KQN0 | 149.2 Da LogP 0.15 TPSA 63.3 | ✓ Ro5 | ✓ Clean |
CSCC[C@H](C(=O)O)N
|
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 |
|---|---|---|---|---|---|
| ZINC1674993 | 0.640 | 296.4 Da LogP 0.06 TPSA 126.6 | ✓ Ro5 | ✓ Clean |
N[C@@H](CCSCCSCC[C@H](N)C(=O)O)C(=O)O
|
| ZINC1674994 | 0.640 | 296.4 Da LogP 0.06 TPSA 126.6 | ✓ Ro5 | ✓ Clean |
N[C@@H](CCSCCSCC[C@@H](N)C(=O)O)C(=O)O
|
| ZINC1674996 | 0.640 | 296.4 Da LogP 0.06 TPSA 126.6 | ✓ Ro5 | ✓ Clean |
N[C@H](CCSCCSCC[C@@H](N)C(=O)O)C(=O)O
|
| ZINC1529407 | 0.615 | 222.3 Da LogP -1.07 TPSA 126.6 | ✓ Ro5 | ✓ Clean |
N[C@@H](CCSC[C@@H](N)C(=O)O)C(=O)O
|
| ZINC1532680 | 0.615 | 222.3 Da LogP -1.07 TPSA 126.6 | ✓ Ro5 | ✓ Clean |
N[C@@H](CCSC[C@H](N)C(=O)O)C(=O)O
|
| ZINC1708207 | 0.615 | 222.3 Da LogP -1.07 TPSA 126.6 | ✓ Ro5 | ✓ Clean |
N[C@H](CCSC[C@H](N)C(=O)O)C(=O)O
|
| ZINC1708208 | 0.615 | 222.3 Da LogP -1.07 TPSA 126.6 | ✓ Ro5 | ✓ Clean |
N[C@H](CSCC[C@@H](N)C(=O)O)C(=O)O
|
| ZINC1605257 | 0.613 | 280.4 Da LogP 0.39 TPSA 92.4 | ✓ Ro5 | ✓ Clean |
CSCC[C@H](N)C(=O)N[C@@H](CCSC)C(=O)O
|
| ZINC1605258 | 0.613 | 280.4 Da LogP 0.39 TPSA 92.4 | ✓ Ro5 | ✓ Clean |
CSCC[C@H](NC(=O)[C@H](N)CCSC)C(=O)O
|
| ZINC1605259 | 0.613 | 280.4 Da LogP 0.39 TPSA 92.4 | ✓ Ro5 | ✓ Clean |
CSCC[C@H](N)C(=O)N[C@H](CCSC)C(=O)O
|
| ZINC1605260 | 0.613 | 280.4 Da LogP 0.39 TPSA 92.4 | ✓ Ro5 | ✓ Clean |
CSCC[C@@H](N)C(=O)N[C@H](CCSC)C(=O)O
|
| ZINC2384801 | 0.613 | 220.3 Da LogP -0.34 TPSA 92.4 | ✓ Ro5 | ✓ Clean |
CSCC[C@H](N)C(=O)N[C@@H](C)C(=O)O
|
| ZINC4556875 | 0.613 | 220.3 Da LogP -0.34 TPSA 92.4 | ✓ Ro5 | ✓ Clean |
CSCC[C@@H](N)C(=O)N[C@@H](C)C(=O)O
|
| ZINC4556876 | 0.613 | 220.3 Da LogP -0.34 TPSA 92.4 | ✓ Ro5 | ✓ Clean |
CSCC[C@@H](N)C(=O)N[C@H](C)C(=O)O
|
| ZINC4556877 | 0.613 | 220.3 Da LogP -0.34 TPSA 92.4 | ✓ Ro5 | ✓ Clean |
CSCC[C@H](N)C(=O)N[C@H](C)C(=O)O
|
| ZINC1569523 | 0.581 | 206.3 Da LogP -0.73 TPSA 92.4 | ✓ Ro5 | ✓ Clean |
CSCC[C@@H](N)C(=O)NCC(=O)O
|
| ZINC1593212 | 0.581 | 206.3 Da LogP -0.73 TPSA 92.4 | ✓ Ro5 | ✓ Clean |
CSCC[C@H](N)C(=O)NCC(=O)O
|
| ZINC2384813 | 0.576 | 236.3 Da LogP -1.37 TPSA 112.7 | ✓ Ro5 | ✓ Clean |
CSCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O
|
| ZINC2384835 | 0.576 | 264.3 Da LogP -0.89 TPSA 129.7 | ✓ Ro5 | ✓ Clean |
CSCC[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)O
|
| ZINC2390943 | 0.576 | 248.3 Da LogP 0.29 TPSA 92.4 | ✓ Ro5 | ✓ Clean |
CSCC[C@H](N)C(=O)N[C@H](C(=O)O)C(C)C
|
| ZINC4557150 | 0.576 | 236.3 Da LogP -1.37 TPSA 112.7 | ✓ Ro5 | ✓ Clean |
CSCC[C@H](N)C(=O)N[C@H](CO)C(=O)O
|
| ZINC4899465 | 0.576 | 411.6 Da LogP 0.63 TPSA 121.5 | ✓ Ro5 | ✓ Clean |
CSCC[C@H](N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCSC…
|
| ZINC64219373 | 0.576 | 411.6 Da LogP 0.63 TPSA 121.5 | ✓ Ro5 | ✓ Clean |
CSCC[C@H](N)C(=O)N[C@@H](CCSC)C(=O)N[C@H](CCSC)…
|
| ZINC11755051 | 0.567 | 204.3 Da LogP 0.94 TPSA 46.3 | ✓ Ro5 | ✓ Clean |
CCN(CC)C(=O)[C@@H](N)CCSC
|
| ZINC57358674 | 0.567 | 205.3 Da LogP 1.41 TPSA 52.3 | ✓ Ro5 | ✓ Clean |
CSCC[C@H](N)C(=O)OC(C)(C)C
|
| ZINC57933694 | 0.567 | 205.3 Da LogP 1.41 TPSA 52.3 | ✓ Ro5 | ✓ Clean |
CSCC[C@@H](N)C(=O)OC(C)(C)C
|
| ZINC62725402 | 0.567 | 204.3 Da LogP 0.94 TPSA 46.3 | ✓ Ro5 | ✓ Clean |
CCN(CC)C(=O)[C@H](N)CCSC
|
| ZINC2522690 | 0.563 | 220.3 Da LogP -0.34 TPSA 92.4 | ✓ Ro5 | ✓ Clean |
CSCC[C@H](N)C(=O)NCCC(=O)O
|
| ZINC1698833 | 0.552 | 203.2 Da LogP 1.04 TPSA 63.3 | ✓ Ro5 | ✓ Clean |
N[C@@H](CCSC(F)(F)F)C(=O)O
|
| ZINC2041757 | 0.552 | 203.2 Da LogP 1.04 TPSA 63.3 | ✓ Ro5 | ✓ Clean |
N[C@H](CCSC(F)(F)F)C(=O)O
|
| ZINC1576323 | 0.543 | 263.3 Da LogP -1.49 TPSA 135.5 | ✓ Ro5 | ✓ Clean |
CSCC[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)O
|
| ZINC1576325 | 0.543 | 263.3 Da LogP -1.49 TPSA 135.5 | ✓ Ro5 | ✓ Clean |
CSCC[C@H](N)C(=O)N[C@H](CC(N)=O)C(=O)O
|
| ZINC2390945 | 0.543 | 262.4 Da LogP 0.68 TPSA 92.4 | ✓ Ro5 | ✓ Clean |
CSCC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O
|
| ZINC2516118 | 0.543 | 278.3 Da LogP -0.50 TPSA 129.7 | ✓ Ro5 | ✓ Clean |
CSCC[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O
|
| ZINC4557160 | 0.543 | 262.4 Da LogP 0.68 TPSA 92.4 | ✓ Ro5 | ✓ Clean |
CSCC[C@@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O
|
| ZINC4557161 | 0.543 | 262.4 Da LogP 0.68 TPSA 92.4 | ✓ Ro5 | ✓ Clean |
CSCC[C@@H](N)C(=O)N[C@H](CC(C)C)C(=O)O
|
| ZINC4557162 | 0.543 | 262.4 Da LogP 0.68 TPSA 92.4 | ✓ Ro5 | ✓ Clean |
CSCC[C@H](N)C(=O)N[C@H](CC(C)C)C(=O)O
|
| ZINC3055005 | 0.542 | 204.2 Da LogP -0.63 TPSA 126.6 | ✓ Ro5 | ✓ Clean |
N[C@@H](CCCC[C@H](N)C(=O)O)C(=O)O
|
| ZINC3055007 | 0.542 | 204.2 Da LogP -0.63 TPSA 126.6 | ✓ Ro5 | ✓ Clean |
N[C@@H](CCCC[C@@H](N)C(=O)O)C(=O)O
|
| ZINC3055010 | 0.542 | 204.2 Da LogP -0.63 TPSA 126.6 | ✓ Ro5 | ✓ Clean |
N[C@H](CCCC[C@@H](N)C(=O)O)C(=O)O
|
| ZINC106506744 | 0.531 | 303.5 Da LogP 4.44 TPSA 63.3 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCCSCC[C@H](N)C(=O)O
|
| ZINC11754909 | 0.531 | 204.3 Da LogP 0.84 TPSA 55.1 | ✓ Ro5 | ✓ Clean |
CSCC[C@H](N)C(=O)NCC(C)C
|
| ZINC11754910 | 0.531 | 202.3 Da LogP 0.69 TPSA 46.3 | ✓ Ro5 | ✓ Clean |
CSCC[C@H](N)C(=O)N1CCCC1
|
| ZINC1757778 | 0.531 | 222.3 Da LogP 0.37 TPSA 66.6 | ✓ Ro5 | ✓ Clean |
CN(C)C(=S)SCC[C@H](N)C(=O)O
|
| ZINC2033572 | 0.531 | 222.3 Da LogP 0.37 TPSA 66.6 | ✓ Ro5 | ✓ Clean |
CN(C)C(=S)SCC[C@@H](N)C(=O)O
|
| ZINC40457785 | 0.531 | 204.3 Da LogP 0.98 TPSA 55.1 | ✓ Ro5 | ✓ Clean |
CC[C@@H](C)NC(=O)[C@@H](N)CCSC
|
| ZINC40457786 | 0.531 | 204.3 Da LogP 0.98 TPSA 55.1 | ✓ Ro5 | ✓ Clean |
CC[C@H](C)NC(=O)[C@@H](N)CCSC
|
| ZINC62725431 | 0.531 | 204.3 Da LogP 0.84 TPSA 55.1 | ✓ Ro5 | ✓ Clean |
CSCC[C@@H](N)C(=O)NCC(C)C
|
| ZINC62725433 | 0.531 | 204.3 Da LogP 0.98 TPSA 55.1 | ✓ Ro5 | ✓ Clean |
CC[C@@H](C)NC(=O)[C@H](N)CCSC
|
| ZINC62725435 | 0.531 | 204.3 Da LogP 0.98 TPSA 55.1 | ✓ Ro5 | ✓ Clean |
CC[C@H](C)NC(=O)[C@H](N)CCSC
|
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.