Amino acids
157
Annotations
7
Features
12
PDB binders
5
Druggability
0.504
Overview
Basic information about this protein and its source genome.
- Accession
- PA1008
- Gene
- bcp PA1008
- Status
- annotated
- Amino acids
- 157
- Structure source
- AlphaFold
EC
GO
GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.
GO:0008379 Catalysis of the reaction: [thioredoxin]-dithiol + H2O2 = [thioredoxin]-disulfide + H2O.
GO:0045454 Any process that maintains the redox environment of a cell or compartment within a cell.
GO:0034599 Any process that results in a change in state or activity of a cell (in terms of movement, secretion, enzyme production, gene expression, etc.) as a result of oxidative stress, a state often resulting from exposure to high levels of reactive oxygen species, e.g. superoxide anions, hydrogen peroxide (H2O2), and hydroxyl radicals.
GO:0016491 Catalysis of an oxidation-reduction (redox) reaction, a reversible chemical reaction in which the oxidation state of an atom or atoms within a molecule is altered. One substrate acts as a hydrogen or electron donor and becomes oxidized, while the other acts as hydrogen or electron acceptor and becomes reduced.
GO:0016209 Inhibition of the reactions brought about by dioxygen (O2) or peroxides. Usually the antioxidant is effective because it can itself be more easily oxidized than the substance protected. The term is often applied to components that can trap free radicals, thereby breaking the chain reaction that normally leads to extensive biological damage.
Target profile
Computed evidence for target prioritization.
- Human off-target
- hit
- Human identity (%)
- 47.368
- Human E-value
- 5.95e-12
- Gut microbiome off-target
- hit
- Essential (DEG)
- Y
- 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
0.504
Sequence
Primary amino-acid sequence viewer.
Functional Annotations
Enzyme classification and Gene Ontology terms linked to this protein.
1 EC
6 GO
Enzyme Commission (EC)
1Gene Ontology (GO)
6- GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.
- GO:0008379 Catalysis of the reaction: [thioredoxin]-dithiol + H2O2 = [thioredoxin]-disulfide + H2O.
- GO:0045454 Any process that maintains the redox environment of a cell or compartment within a cell.
- GO:0034599 Any process that results in a change in state or activity of a cell (in terms of movement, secretion, enzyme production, gene expression, etc.) as a result of oxidative stress, a state often resulting from exposure to high levels of reactive oxygen species, e.g. superoxide anions, hydrogen peroxide (H2O2), and hydroxyl radicals.
- GO:0016491 Catalysis of an oxidation-reduction (redox) reaction, a reversible chemical reaction in which the oxidation state of an atom or atoms within a molecule is altered. One substrate acts as a hydrogen or electron donor and becomes oxidized, while the other acts as hydrogen or electron acceptor and becomes reduced.
- GO:0016209 Inhibition of the reactions brought about by dioxygen (O2) or peroxides. Usually the antioxidant is effective because it can itself be more easily oxidized than the substance protected. The term is often applied to components that can trap free radicals, thereby breaking the chain reaction that normally leads to extensive biological damage.
Sequence Features
Domain/signature hits from InterPro and related databases.
12 records
Show feature table
| Start | End | DB | Term | Name |
|---|---|---|---|---|
| 3 | 155 | FunFam | G3DSA:3.40.30.10:FF:000007 | Thioredoxin-dependent thiol peroxidase |
| 3 | 155 | PANTHER | PTHR42801 | THIOREDOXIN-DEPENDENT PEROXIDE REDUCTASE |
| 3 | 154 | SUPERFAMILY | SSF52833 | Thioredoxin-like |
| 3 | 154 | InterPro | IPR036249 | Thioredoxin-like superfamily |
| 7 | 149 | CDD | cd03017 | PRX_BCP |
| 5 | 133 | Pfam | PF00578 | AhpC/TSA family |
| 5 | 133 | InterPro | IPR000866 | Alkyl hydroperoxide reductase subunit C/ Thiol specific antioxidant |
| 1 | 155 | PIRSF | PIRSF000239 | AHPC |
| 1 | 155 | InterPro | IPR024706 | Peroxiredoxin, AhpC-type |
| 3 | 156 | ProSiteProfiles | PS51352 | Thioredoxin domain profile. |
| 3 | 156 | InterPro | IPR013766 | Thioredoxin domain |
| 2 | 155 | Gene3D | G3DSA:3.40.30.10 | Glutaredoxin |
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
PA1008
|
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 | 0.504 |
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.
55 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 |
|---|---|---|---|---|---|---|
| BIH | Q8P9V9 | 288.3 Da LogP 1.33 TPSA 108.7 | ✓ Ro5 | ✓ Clean |
c1cc(cc2c1cc(cc2)S(=O)(=O)O)S(=O)(=O)O
|
|
| CPS | Q06830 | 614.9 Da LogP 2.88 TPSA 147.0 | 1 viol. | ✓ Clean |
C[C@H](CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])[C…
|
|
| DTD | Q9YA14 | 152.2 Da LogP 0.10 TPSA 40.5 | ✓ Ro5 | ✓ Clean |
C1[C@@H]([C@H](CSS1)O)O
|
|
| NH4 | K0J4Q8 | 18.0 Da LogP 0.38 TPSA 36.5 | ✓ Ro5 | ✓ Clean |
[NH4+]
|
|
| O | Q8P9V9 | 18.0 Da LogP -0.82 TPSA 31.5 | ✓ Ro5 | ✓ Clean |
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 |
|---|---|---|---|---|---|
| ZINC1669723 | 1.000 | 288.3 Da LogP 1.33 TPSA 108.7 | ✓ Ro5 | ✓ Clean |
O=S(=O)(O)c1ccc2cc(S(=O)(=O)O)ccc2c1
|
| ZINC5553427 | 0.900 | 338.4 Da LogP 2.49 TPSA 108.7 | ✓ Ro5 | ✓ Clean |
O=S(=O)(O)c1ccc2cc3cc(S(=O)(=O)O)ccc3cc2c1
|
| ZINC1700072 | 0.850 | 288.3 Da LogP 1.33 TPSA 108.7 | ✓ Ro5 | ✓ Clean |
O=S(=O)(O)c1ccc2ccc(S(=O)(=O)O)cc2c1
|
| ZINC1554037 | 0.818 | 208.2 Da LogP 2.09 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
O=S(=O)(O)c1ccc2ccccc2c1
|
| ZINC1683365 | 0.783 | 240.2 Da LogP 1.50 TPSA 94.8 | ✓ Ro5 | Alert |
O=S(=O)(O)c1ccc2cc(O)c(O)cc2c1
|
| ZINC1687253 | 0.783 | 224.2 Da LogP 1.79 TPSA 74.6 | ✓ Ro5 | ✓ Clean |
O=S(=O)(O)c1ccc2cc(O)ccc2c1
|
| ZINC2165604 | 0.783 | 258.3 Da LogP 3.24 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
O=S(=O)(O)c1ccc2cc3ccccc3cc2c1
|
| ZINC33359462 | 0.783 | 368.4 Da LogP 0.58 TPSA 163.1 | ✓ Ro5 | ✓ Clean |
O=S(=O)(O)c1ccc2cc(S(=O)(=O)O)c(S(=O)(=O)O)cc2c1
|
| ZINC1680646 | 0.750 | 223.3 Da LogP 1.67 TPSA 80.4 | ✓ Ro5 | ✓ Clean |
Nc1ccc2cc(S(=O)(=O)O)ccc2c1
|
| ZINC2518323 | 0.750 | 242.7 Da LogP 2.74 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
O=S(=O)(O)c1ccc2cc(Cl)ccc2c1
|
| ZINC34279126 | 0.750 | 222.3 Da LogP 2.39 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
Cc1ccc2cc(S(=O)(=O)O)ccc2c1
|
| ZINC3650019 | 0.750 | 430.5 Da LogP 4.28 TPSA 118.0 | ✓ Ro5 | ✓ Clean |
O=S(=O)(O)c1ccc2cc(Oc3ccc4cc(S(=O)(=O)O)ccc4c3)…
|
| ZINC39365827 | 0.750 | 287.1 Da LogP 2.85 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
O=S(=O)(O)c1ccc2cc(Br)ccc2c1
|
| ZINC72399572 | 0.733 | 492.7 Da LogP 3.43 TPSA 93.0 | ✓ Ro5 | ✓ Clean |
C[C@H](CCC(=O)NCCCN(C)C)[C@H]1CC[C@H]2[C@H]3[C@…
|
| ZINC1889002139 | 0.703 | 449.7 Da LogP 3.89 TPSA 89.8 | ✓ Ro5 | ✓ Clean |
CCCNC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3[C@H](…
|
| ZINC1889002140 | 0.703 | 449.7 Da LogP 3.89 TPSA 89.8 | ✓ Ro5 | ✓ Clean |
CCCNC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3[C@H](…
|
| ZINC1889002141 | 0.703 | 449.7 Da LogP 3.89 TPSA 89.8 | ✓ Ro5 | ✓ Clean |
CCCNC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3[C@H]…
|
| ZINC1889002142 | 0.703 | 449.7 Da LogP 3.89 TPSA 89.8 | ✓ Ro5 | ✓ Clean |
CCCNC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3[C@H]…
|
| ZINC1532902 | 0.700 | 206.2 Da LogP -0.86 TPSA 132.1 | ✓ Ro5 | ✓ Clean |
O=C(O)CC[C@@](O)(CC(=O)O)C(=O)O
|
| ZINC2018106 | 0.700 | 206.2 Da LogP -0.86 TPSA 132.1 | ✓ Ro5 | ✓ Clean |
O=C(O)CC[C@](O)(CC(=O)O)C(=O)O
|
| ZINC5880407 | 0.692 | 238.3 Da LogP 2.10 TPSA 63.6 | ✓ Ro5 | ✓ Clean |
COc1ccc2cc(S(=O)(=O)O)ccc2c1
|
| ZINC1576969 | 0.680 | 224.2 Da LogP 1.79 TPSA 74.6 | ✓ Ro5 | ✓ Clean |
O=S(=O)(O)c1ccc2ccc(O)cc2c1
|
| ZINC1687254 | 0.667 | 304.3 Da LogP 1.04 TPSA 129.0 | ✓ Ro5 | ✓ Clean |
O=S(=O)(O)c1ccc2cc(O)c(S(=O)(=O)O)cc2c1
|
| ZINC2525495 | 0.667 | 304.3 Da LogP 1.04 TPSA 129.0 | ✓ Ro5 | ✓ Clean |
O=S(=O)(O)c1ccc2cc(S(=O)(=O)O)c(O)cc2c1
|
| ZINC34268862 | 0.667 | 251.3 Da LogP 2.15 TPSA 57.6 | ✓ Ro5 | ✓ Clean |
CN(C)c1ccc2cc(S(=O)(=O)O)ccc2c1
|
| ZINC34496147 | 0.667 | 268.3 Da LogP 2.10 TPSA 72.8 | ✓ Ro5 | ✓ Clean |
COc1cc2ccc(S(=O)(=O)O)cc2cc1OC
|
| ZINC118912648 | 0.658 | 465.6 Da LogP 2.56 TPSA 127.1 | ✓ Ro5 | ✓ Clean |
C[C@@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@…
|
| ZINC118912649 | 0.658 | 465.6 Da LogP 2.56 TPSA 127.1 | ✓ Ro5 | ✓ Clean |
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H…
|
| ZINC118912650 | 0.658 | 465.6 Da LogP 2.56 TPSA 127.1 | ✓ Ro5 | ✓ Clean |
C[C@@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@…
|
| ZINC118912651 | 0.658 | 465.6 Da LogP 2.56 TPSA 127.1 | ✓ Ro5 | ✓ Clean |
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H…
|
| ZINC118913701 | 0.658 | 465.6 Da LogP 2.56 TPSA 127.1 | ✓ Ro5 | ✓ Clean |
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@…
|
| ZINC1857777516 | 0.658 | 465.6 Da LogP 2.56 TPSA 127.1 | ✓ Ro5 | ✓ Clean |
C[C@@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@H]2[C@H]3[C…
|
| ZINC2060999620 | 0.658 | 465.6 Da LogP 2.56 TPSA 127.1 | ✓ Ro5 | ✓ Clean |
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@…
|
| ZINC2060999621 | 0.658 | 465.6 Da LogP 2.56 TPSA 127.1 | ✓ Ro5 | ✓ Clean |
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@…
|
| ZINC2060999622 | 0.658 | 465.6 Da LogP 2.56 TPSA 127.1 | ✓ Ro5 | ✓ Clean |
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@…
|
| ZINC253497646 | 0.658 | 465.6 Da LogP 2.56 TPSA 127.1 | ✓ Ro5 | ✓ Clean |
C[C@@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@@H]2[C@H]3[…
|
| ZINC253497647 | 0.658 | 465.6 Da LogP 2.56 TPSA 127.1 | ✓ Ro5 | ✓ Clean |
C[C@@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@@H]2[C@H]3[…
|
| ZINC253608430 | 0.658 | 465.6 Da LogP 2.56 TPSA 127.1 | ✓ Ro5 | ✓ Clean |
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@H]3[C…
|
| ZINC253615012 | 0.658 | 465.6 Da LogP 2.56 TPSA 127.1 | ✓ Ro5 | ✓ Clean |
C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3[…
|
| ZINC253615014 | 0.658 | 465.6 Da LogP 2.56 TPSA 127.1 | ✓ Ro5 | ✓ Clean |
C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3[…
|
| ZINC253615015 | 0.658 | 465.6 Da LogP 2.56 TPSA 127.1 | ✓ Ro5 | ✓ Clean |
C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3[…
|
| ZINC38144567 | 0.658 | 465.6 Da LogP 2.56 TPSA 127.1 | ✓ Ro5 | ✓ Clean |
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@…
|
| ZINC40164193 | 0.658 | 465.6 Da LogP 2.56 TPSA 127.1 | ✓ Ro5 | ✓ Clean |
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H…
|
| ZINC53683926 | 0.658 | 465.6 Da LogP 2.56 TPSA 127.1 | ✓ Ro5 | ✓ Clean |
C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@…
|
| ZINC61389426 | 0.658 | 465.6 Da LogP 2.56 TPSA 127.1 | ✓ Ro5 | ✓ Clean |
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@H]3[C@…
|
| ZINC61389432 | 0.658 | 465.6 Da LogP 2.56 TPSA 127.1 | ✓ Ro5 | ✓ Clean |
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@H]3[C…
|
| ZINC80852657 | 0.658 | 465.6 Da LogP 2.56 TPSA 127.1 | ✓ Ro5 | ✓ Clean |
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@H]3[C@…
|
| ZINC8143774 | 0.658 | 465.6 Da LogP 2.56 TPSA 127.1 | ✓ Ro5 | ✓ Clean |
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H…
|
| ZINC85426221 | 0.658 | 465.6 Da LogP 2.56 TPSA 127.1 | ✓ Ro5 | ✓ Clean |
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@H]3[C…
|
| ZINC85426225 | 0.658 | 465.6 Da LogP 2.56 TPSA 127.1 | ✓ Ro5 | ✓ Clean |
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@H]3[C@…
|
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.