Overview
Basic information about this protein and its source genome.
- Accession
- PA0031
- Gene
- PA0031 betC
- Status
- annotated
- Amino acids
- 503
- Structure source
- AlphaFold
Target profile
Computed evidence for target prioritization.
- Human off-target
- hit
- Human identity (%)
- 34.483
- Human E-value
- 5.31e-10
- 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)
2- GO:0046872 Binding to a metal ion.
- GO:0008484 Catalysis of the reaction: RSO-R' + H2O = RSOOH + R'H. This reaction is the hydrolysis of a sulfuric ester bond, an ester formed from sulfuric acid, O=SO(OH)2.
Sequence Features
Domain/signature hits from InterPro and related databases.
Show feature table
| Start | End | DB | Term | Name |
|---|---|---|---|---|
| 4 | 454 | FunFam | G3DSA:3.40.720.10:FF:000032 | Choline sulfatase |
| 5 | 347 | Pfam | PF00884 | Sulfatase |
| 5 | 347 | InterPro | IPR000917 | Sulfatase, N-terminal |
| 94 | 104 | ProSitePatterns | PS00149 | Sulfatases signature 2. |
| 94 | 104 | InterPro | IPR024607 | Sulfatase, conserved site |
| 4 | 501 | NCBIfam | TIGR03417 | choline-sulfatase |
| 4 | 501 | InterPro | IPR017785 | Choline-sulfatase |
| 5 | 415 | CDD | cd16032 | choline-sulfatase |
| 5 | 415 | InterPro | IPR017785 | Choline-sulfatase |
| 449 | 500 | Pfam | PF12411 | Choline sulfatase enzyme C terminal |
| 449 | 500 | InterPro | IPR025863 | Choline sulfatase enzyme C-terminal domain |
| 4 | 455 | Gene3D | G3DSA:3.40.720.10 | Alkaline Phosphatase, subunit A |
| 4 | 455 | InterPro | IPR017850 | Alkaline-phosphatase-like, core domain superfamily |
| 3 | 442 | PANTHER | PTHR45953 | IDURONATE 2-SULFATASE |
| 2 | 478 | SUPERFAMILY | SSF53649 | Alkaline phosphatase-like |
| 2 | 478 | InterPro | IPR017850 | Alkaline-phosphatase-like, core 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 + 1Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.
| Entry | Method | Resolution | Chain | Coverage | Links | Status |
|---|---|---|---|---|---|---|
|
AlphaFold
PA0031
|
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 | 0.49 | ||||||
| 1 | 0.459 | ||||||
| 2 | 0.288 |
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 |
|---|---|---|---|---|---|---|
| 62Y | P51691 | 313.1 Da LogP 3.34 TPSA 46.5 | ✓ Ro5 | ✓ Clean |
c1ccc(cc1)P(=O)(O)Oc2cccc(c2)Br
|
|
| CHT | O69787 | 104.2 Da LogP -0.32 TPSA 20.2 | ✓ Ro5 | ✓ Clean |
C[N+](C)(C)CCO
|
|
| DDZ | O69787 | 121.1 Da LogP -2.29 TPSA 103.8 | ✓ Ro5 | ✓ Clean |
[C@H](C(O)O)(C(=O)O)N
|
|
| NH4 | P51691 | 18.0 Da LogP 0.38 TPSA 36.5 | ✓ Ro5 | ✓ Clean |
[NH4+]
|
|
| SV7 | P51691 | 158.1 Da LogP 0.49 TPSA 57.5 | ✓ Ro5 | ✓ Clean |
c1ccc(cc1)P(=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).
| Ligand | UniProt (homolog) | pchembl | MW · LogP · TPSA | Lipinski | PAINS | SMILES |
|---|---|---|---|---|---|---|
| CHEMBL283560 | P51691 | 6.89 | 218.2 Da LogP 0.18 TPSA 112.5 | ✓ Ro5 | ✓ Clean |
NS(=O)(=O)Oc1cccc([N+](=O)[O-])c1
|
| DME | P15289 | — | 258.5 Da LogP 3.52 TPSA 0.0 | ✓ Ro5 | ✓ Clean |
C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C
|
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 |
|---|---|---|---|---|---|
| ZINC1530808 | 1.000 | 202.4 Da LogP 1.96 TPSA 0.0 | ✓ Ro5 | ✓ Clean |
C[N+](C)(C)CCCCCC[N+](C)(C)C
|
| ZINC1532339 | 1.000 | 258.5 Da LogP 3.52 TPSA 0.0 | ✓ Ro5 | ✓ Clean |
C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C
|
| ZINC1730254 | 1.000 | 216.4 Da LogP 2.35 TPSA 0.0 | ✓ Ro5 | ✓ Clean |
C[N+](C)(C)CCCCCCC[N+](C)(C)C
|
| ZINC1730255 | 1.000 | 230.4 Da LogP 2.74 TPSA 0.0 | ✓ Ro5 | ✓ Clean |
C[N+](C)(C)CCCCCCCC[N+](C)(C)C
|
| ZINC1730256 | 1.000 | 244.5 Da LogP 3.13 TPSA 0.0 | ✓ Ro5 | ✓ Clean |
C[N+](C)(C)CCCCCCCCC[N+](C)(C)C
|
| ZINC1673414 | 0.733 | 228.4 Da LogP 4.61 TPSA 0.0 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCC[N+](C)(C)C
|
| ZINC1700269 | 0.733 | 200.4 Da LogP 3.83 TPSA 0.0 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCC[N+](C)(C)C
|
| ZINC2566335 | 0.706 | 238.1 Da LogP -0.71 TPSA 115.1 | ✓ Ro5 | ✓ Clean |
O=P(O)(O)c1ccc(P(=O)(O)O)cc1
|
| 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
|
| ZINC40880076 | 0.688 | 246.5 Da LogP 4.13 TPSA 0.0 | ✓ Ro5 | ✓ Clean |
C[N+](C)(C)CCCCCCCCCCCS
|
| ZINC1621972 | 0.677 | 234.2 Da LogP 2.58 TPSA 46.5 | ✓ Ro5 | ✓ Clean |
O=[P@](O)(Oc1ccccc1)c1ccccc1
|
| ZINC20095926 | 0.677 | 260.2 Da LogP 3.30 TPSA 95.5 | ✓ Ro5 | ✓ Clean |
O=[N+]([O-])c1cccc(Oc2cccc([N+](=O)[O-])c2)c1
|
| ZINC3593496 | 0.652 | 206.2 Da LogP -1.16 TPSA 121.1 | ✓ Ro5 | ✓ Clean |
COC(=O)C[C@@](O)(CC(=O)O)C(=O)O
|
| ZINC3593497 | 0.652 | 206.2 Da LogP -1.16 TPSA 121.1 | ✓ Ro5 | ✓ Clean |
COC(=O)C[C@](O)(CC(=O)O)C(=O)O
|
| ZINC145086558 | 0.650 | 238.1 Da LogP -0.71 TPSA 115.1 | ✓ Ro5 | ✓ Clean |
O=P(O)(O)c1cccc(P(=O)(O)O)c1
|
| ZINC1599347 | 0.649 | 279.3 Da LogP 2.36 TPSA 86.5 | ✓ Ro5 | ✓ Clean |
O=[N+]([O-])c1cccc(OS(=O)(=O)c2ccccc2)c1
|
| ZINC13440981 | 0.636 | 218.2 Da LogP 0.18 TPSA 112.5 | ✓ Ro5 | ✓ Clean |
NS(=O)(=O)Oc1ccc([N+](=O)[O-])cc1
|
| ZINC14686440 | 0.625 | 436.4 Da LogP -2.64 TPSA 247.9 | 1 viol. | ✓ Clean |
O=C(O)C[C@](O)(CC(=O)NCCCCNC(=O)C[C@@](O)(CC(=O…
|
| ZINC14686442 | 0.625 | 436.4 Da LogP -2.64 TPSA 247.9 | 1 viol. | ✓ Clean |
O=C(O)C[C@@](O)(CC(=O)NCCCCNC(=O)C[C@](O)(CC(=O…
|
| ZINC14686444 | 0.625 | 436.4 Da LogP -2.64 TPSA 247.9 | 1 viol. | ✓ Clean |
O=C(O)C[C@@](O)(CC(=O)NCCCCNC(=O)C[C@@](O)(CC(=…
|
| ZINC1725599 | 0.625 | 250.2 Da LogP 2.28 TPSA 66.8 | ✓ Ro5 | ✓ Clean |
O=P(O)(O)c1ccc(Oc2ccccc2)cc1
|
| ZINC1667490 | 0.618 | 215.2 Da LogP 3.39 TPSA 52.4 | ✓ Ro5 | ✓ Clean |
O=[N+]([O-])c1cccc(Oc2ccccc2)c1
|
| ZINC1867065 | 0.615 | 293.3 Da LogP 2.67 TPSA 86.5 | ✓ Ro5 | ✓ Clean |
Cc1ccc(S(=O)(=O)Oc2cccc([N+](=O)[O-])c2)cc1
|
| ZINC195784618 | 0.611 | 216.5 Da LogP 3.59 TPSA 0.0 | ✓ Ro5 | ✓ Clean |
C[N+](C)(C)CCCCCC[Si](C)(C)C
|
| ZINC15415840 | 0.600 | 286.3 Da LogP 1.70 TPSA 89.7 | ✓ Ro5 | ✓ Clean |
O=[N+]([O-])c1cccc(OS(=O)(=O)N2CCCCC2)c1
|
| ZINC1677207 | 0.600 | 260.2 Da LogP 3.30 TPSA 95.5 | ✓ Ro5 | ✓ Clean |
O=[N+]([O-])c1ccc(Oc2cccc([N+](=O)[O-])c2)cc1
|
| ZINC1870275 | 0.600 | 314.2 Da LogP 0.96 TPSA 115.1 | ✓ Ro5 | ✓ Clean |
O=P(O)(O)c1ccc(-c2ccc(P(=O)(O)O)cc2)cc1
|
| ZINC1569727 | 0.593 | 202.3 Da LogP -0.05 TPSA 92.4 | ✓ Ro5 | ✓ Clean |
CC(C)C[C@H](N)C(=O)N[C@@H](C)C(=O)O
|
| ZINC1569728 | 0.593 | 202.3 Da LogP -0.05 TPSA 92.4 | ✓ Ro5 | ✓ Clean |
CC(C)C[C@@H](N)C(=O)N[C@@H](C)C(=O)O
|
| ZINC1569729 | 0.593 | 202.3 Da LogP -0.05 TPSA 92.4 | ✓ Ro5 | ✓ Clean |
CC(C)C[C@H](N)C(=O)N[C@H](C)C(=O)O
|
| ZINC1569730 | 0.593 | 202.3 Da LogP -0.05 TPSA 92.4 | ✓ Ro5 | ✓ Clean |
CC(C)C[C@@H](N)C(=O)N[C@H](C)C(=O)O
|
| ZINC1600154 | 0.591 | 310.2 Da LogP 2.18 TPSA 74.6 | ✓ Ro5 | ✓ Clean |
O=[P@](O)(CC[P@](=O)(O)c1ccccc1)c1ccccc1
|
| ZINC295906 | 0.591 | 296.2 Da LogP 2.14 TPSA 74.6 | ✓ Ro5 | ✓ Clean |
O=[P@](O)(C[P@](=O)(O)c1ccccc1)c1ccccc1
|
| ZINC8034715 | 0.591 | 298.2 Da LogP 2.02 TPSA 83.8 | ✓ Ro5 | ✓ Clean |
O=[P@](O)(O[P@](=O)(O)c1ccccc1)c1ccccc1
|
| ZINC2522597 | 0.586 | 246.3 Da LogP -0.60 TPSA 129.7 | ✓ Ro5 | ✓ Clean |
CC(C)C[C@H](NC(=O)C[C@H](N)C(=O)O)C(=O)O
|
| ZINC16091748 | 0.585 | 338.3 Da LogP 2.58 TPSA 129.7 | ✓ Ro5 | ✓ Clean |
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Oc1cccc([N+](=O…
|
| ZINC25398729 | 0.585 | 338.3 Da LogP 1.70 TPSA 121.8 | ✓ Ro5 | ✓ Clean |
NS(=O)(=O)c1ccc(OCCOc2cccc([N+](=O)[O-])c2)cc1
|
| ZINC60377679 | 0.585 | 273.3 Da LogP 2.35 TPSA 86.5 | ✓ Ro5 | ✓ Clean |
CC(C)CCS(=O)(=O)Oc1cccc([N+](=O)[O-])c1
|
| ZINC112977758 | 0.579 | 244.5 Da LogP 3.13 TPSA 0.0 | ✓ Ro5 | ✓ Clean |
CCCCCCC[N+](C)(C)CCC[N+](C)(C)C
|
| ZINC13398039 | 0.577 | 234.2 Da LogP -0.38 TPSA 121.1 | ✓ Ro5 | ✓ Clean |
CC(C)OC(=O)C[C@](O)(CC(=O)O)C(=O)O
|
| ZINC2528012 | 0.577 | 234.2 Da LogP -0.38 TPSA 121.1 | ✓ Ro5 | ✓ Clean |
CC(C)OC(=O)C[C@@](O)(CC(=O)O)C(=O)O
|
| ZINC1532219 | 0.571 | 244.3 Da LogP 0.98 TPSA 92.4 | ✓ Ro5 | ✓ Clean |
CC(C)C[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O
|
| ZINC1532220 | 0.571 | 244.3 Da LogP 0.98 TPSA 92.4 | ✓ Ro5 | ✓ Clean |
CC(C)C[C@H](NC(=O)[C@H](N)CC(C)C)C(=O)O
|
| ZINC1532221 | 0.571 | 244.3 Da LogP 0.98 TPSA 92.4 | ✓ Ro5 | ✓ Clean |
CC(C)C[C@H](N)C(=O)N[C@H](CC(C)C)C(=O)O
|
| ZINC1532222 | 0.571 | 244.3 Da LogP 0.98 TPSA 92.4 | ✓ Ro5 | ✓ Clean |
CC(C)C[C@@H](N)C(=O)N[C@H](CC(C)C)C(=O)O
|
| ZINC1704133 | 0.571 | 304.3 Da LogP 2.96 TPSA 104.7 | ✓ Ro5 | ✓ Clean |
O=[N+]([O-])c1cccc(OCCOc2cccc([N+](=O)[O-])c2)c1
|
| ZINC4262218 | 0.571 | 202.2 Da LogP 0.24 TPSA 103.3 | ✓ Ro5 | ✓ Clean |
NS(=O)(=O)c1cccc([N+](=O)[O-])c1
|
| ZINC7616193 | 0.571 | 288.3 Da LogP 0.55 TPSA 99.0 | ✓ Ro5 | ✓ Clean |
O=[N+]([O-])c1cccc(OS(=O)(=O)N2CCOCC2)c1
|
| ZINC141670423 | 0.568 | 229.2 Da LogP 3.70 TPSA 52.4 | ✓ Ro5 | ✓ Clean |
Cc1cccc(Oc2cccc([N+](=O)[O-])c2)c1
|
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.