Overview
Basic information about this protein and its source genome.
- Accession
- PA5202
- Gene
- PA5202
- Status
- annotated
- Amino acids
- 129
- Structure source
- Experimental + AlphaFold
Target profile
Computed evidence for target prioritization.
- Human off-target
- No hit
- Gut microbiome off-target
- hit
- Essential (DEG)
- N
- Localization
- Unknown
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)
2- GO:0016289 Catalysis of the reaction: an acyl-CoA + H2O = a carboxylate + CoA + H+.
- GO:0047617 Catalysis of the reaction: a fatty acyl-CoA + H2O = a fatty acid + CoA + H+.
Sequence Features
Domain/signature hits from InterPro and related databases.
Show feature table
| Start | End | DB | Term | Name |
|---|---|---|---|---|
| 14 | 126 | PANTHER | PTHR21660 | THIOESTERASE SUPERFAMILY MEMBER-RELATED |
| 14 | 126 | InterPro | IPR039298 | Acyl-coenzyme A thioesterase 13 |
| 44 | 119 | Pfam | PF03061 | Thioesterase superfamily |
| 44 | 119 | InterPro | IPR006683 | Thioesterase domain |
| 16 | 126 | NCBIfam | TIGR00369 | hotdog fold thioesterase |
| 16 | 126 | InterPro | IPR003736 | Phenylacetic acid degradation-related domain |
| 17 | 127 | CDD | cd03443 | PaaI_thioesterase |
| 10 | 128 | SUPERFAMILY | SSF54637 | Thioesterase/thiol ester dehydrase-isomerase |
| 10 | 128 | InterPro | IPR029069 | HotDog domain superfamily |
| 1 | 129 | FunFam | G3DSA:3.10.129.10:FF:000093 | Acyl-coenzyme A thioesterase PaaI |
| 1 | 129 | Gene3D | G3DSA:3.10.129.10 | Hotdog Thioesterase |
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
1 + 1Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.
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 | 0.781 |
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 | 4.78 | 0.211 |
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 | 0.451 | ||||||
| 4 | 0.311 | ||||||
| 1 | 0.223 |
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 |
|---|---|---|---|---|---|---|
| 0FQ | P77781 | 885.7 Da LogP 0.02 TPSA 363.6 | 3 viol. | ✓ Clean |
CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H](…
|
|
| HFQ | P77781 | 917.7 Da LogP -0.57 TPSA 404.1 | 3 viol. | ✓ Clean |
CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H](…
|
|
| HXC | Q5SJP3 | 865.7 Da LogP 0.25 TPSA 363.6 | 3 viol. | ✓ Clean |
CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@@…
|
|
| UOQ | P77781 | 935.8 Da LogP 1.85 TPSA 363.6 | 3 viol. | ✓ Clean |
CCCCCCCCCC(=O)CSCCNC(=O)CCNC(=O)[C@@H](C(C)(C)C…
|
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 |
|---|---|---|---|---|---|
| ZINC12501123 | 0.522 | 427.2 Da LogP -1.75 TPSA 232.6 | 2 viol. | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…
|
| ZINC4228234 | 0.522 | 427.2 Da LogP -1.75 TPSA 232.6 | 2 viol. | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…
|
| ZINC79671662 | 0.522 | 427.2 Da LogP -1.75 TPSA 232.6 | 2 viol. | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O…
|
| ZINC79671663 | 0.511 | 427.2 Da LogP -1.75 TPSA 232.6 | 2 viol. | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](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.