Protein profile

PA0183

arylsulfatase

Genome: NC_002516.2

Gene: PA0183 atsA Structure source: Experimental + AlphaFold UniProt P51691

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Amino acids 536

Annotations 6

Features 15

PDB binders 5

Druggability 0.506

Overview

Basic information about this protein and its source genome.

Accession: PA0183
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA0183 atsA
Status: annotated
Amino acids: 536
Structure source: Experimental + AlphaFold

3.1.6.1

GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures. GO:0004065 Catalysis of the reaction: a phenol sulfate + H2O = a phenol + sulfate. GO:0046872 Binding to a metal ion. GO:0008081 Catalysis of the hydrolysis of a phosphodiester to give a phosphomonoester and a free hydroxyl group. 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.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 48.387
Human E-value: 3.89e-09
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.

FPocket 0.506

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 5 GO

Enzyme Commission (EC)

3.1.6.1

Gene Ontology (GO)

GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.
GO:0004065 Catalysis of the reaction: a phenol sulfate + H2O = a phenol + sulfate.
GO:0046872 Binding to a metal ion.
GO:0008081 Catalysis of the hydrolysis of a phosphodiester to give a phosphomonoester and a free hydroxyl group.
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.

15 records

Show feature table

Start	End	DB	Term	Name
451	536	Gene3D	G3DSA:3.30.1120.10	-
451	533	FunFam	G3DSA:3.30.1120.10:FF:000005	Arylsulfatase A
1	449	FunFam	G3DSA:3.40.720.10:FF:000044	Arylsulfatase
105	115	ProSitePatterns	PS00149	Sulfatases signature 2.
105	115	InterPro	IPR024607	Sulfatase, conserved site
5	420	Pfam	PF00884	Sulfatase
5	420	InterPro	IPR000917	Sulfatase, N-terminal
49	61	ProSitePatterns	PS00523	Sulfatases signature 1.
49	61	InterPro	IPR024607	Sulfatase, conserved site
2	523	PANTHER	PTHR42693	ARYLSULFATASE FAMILY MEMBER
3	526	SUPERFAMILY	SSF53649	Alkaline phosphatase-like
3	526	InterPro	IPR017850	Alkaline-phosphatase-like, core domain superfamily
1	450	Gene3D	G3DSA:3.40.720.10	Alkaline Phosphatase, subunit A
1	450	InterPro	IPR017850	Alkaline-phosphatase-like, core domain superfamily
3	502	CDD	cd16025	PAS_like

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

7 + 1

Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
PDB 1HDH	X-ray	1.30 Å	A,B	100.0% 1-536	PDBe RCSB PDBj File	Viewing
PDB 4CYR	X-ray	1.72 Å	A,B	100.0% 1-536	PDBe RCSB PDBj File	Loaded
PDB 4CYS	X-ray	1.88 Å	A,B	100.0% 1-536	PDBe RCSB PDBj File	Loaded
PDB 5AJ9	X-ray	2.00 Å	A,B	100.0% 1-536	PDBe RCSB PDBj File	Loaded
PDB 4CXU	X-ray	2.03 Å	A,B	100.0% 1-536	PDBe RCSB PDBj File	Loaded
PDB 4CXS	X-ray	2.30 Å	A,B	100.0% 1-536	PDBe RCSB PDBj File	Loaded
PDB 4CXK	X-ray	1.86 Å	A,B	99.6% 1-534	PDBe RCSB PDBj File	Loaded
AlphaFold PA0183	AlphaFold	—	—	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
1				0.506
15				0.29

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	Score	Probability
1	39.86	0.963
2	10.18	0.547
3	5.18	0.24
4	5.13	0.236
5	4.89	0.22

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				0.698
18				0.33

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.

57 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.

Ligand	Source crystal	MW · LogP · TPSA	Lipinski	PAINS	SMILES
62Y	4CXU 2.03 Å Open crystal	313.1 Da LogP 3.34 TPSA 46.5	✓ Ro5	✓ Clean	`c1ccc(cc1)P(=O)(O)Oc2cccc(c2)Br`
NH4	4CYS 1.88 Å Open crystal	18.0 Da LogP 0.38 TPSA 36.5	✓ Ro5	✓ Clean	`[NH4+]`
SV7	4CXS 2.30 Å Open crystal	158.1 Da LogP 0.49 TPSA 57.5	✓ Ro5	✓ Clean	`c1ccc(cc1)P(=O)(O)O`

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
CHT	6G60	O69787	104.2 Da LogP -0.32 TPSA 20.2	✓ Ro5	✓ Clean	`C[N+](C)(C)CCO`
DDZ	6G60	O69787	121.1 Da LogP -2.29 TPSA 103.8	✓ Ro5	✓ Clean	`[C@H](C(O)O)(C(=O)O)N`

Experimental bioactivity from ChEMBL measured directly on this protein. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

Ligand	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
CHEMBL283560	6.89	218.2 Da LogP 0.18 TPSA 112.5	✓ Ro5	✓ Clean	`NS(=O)(=O)Oc1cccc([N+](=O)[O-])c1`

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
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
ZINC2566335	0.706	238.1 Da LogP -0.71 TPSA 115.1	✓ Ro5	✓ Clean	`O=P(O)(O)c1ccc(P(=O)(O)O)cc1`
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`
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`
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`
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`
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`
ZINC100172862	0.568	305.2 Da LogP 3.20 TPSA 138.7	✓ Ro5	✓ Clean	`O=[N+]([O-])c1cccc(Oc2c([N+](=O)[O-])cccc2[N+](…`
ZINC141670423	0.568	229.2 Da LogP 3.70 TPSA 52.4	✓ Ro5	✓ Clean	`Cc1cccc(Oc2cccc([N+](=O)[O-])c2)c1`
ZINC2065201	0.568	480.4 Da LogP 3.04 TPSA 173.0	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(S(=O)(=O)Oc2cccc(OS(=O)(=O)c3…`
ZINC261493776	0.568	233.2 Da LogP 3.53 TPSA 52.4	✓ Ro5	✓ Clean	`O=[N+]([O-])c1cccc(Oc2cccc(F)c2)c1`
ZINC1591869	0.565	202.1 Da LogP 0.19 TPSA 94.8	✓ Ro5	✓ Clean	`O=C(O)c1ccc(P(=O)(O)O)cc1`
ZINC16091754	0.558	315.3 Da LogP 2.64 TPSA 86.5	✓ Ro5	✓ Clean	`O=[N+]([O-])c1cccc(OS(=O)(=O)c2ccc(F)cc2F)c1`
ZINC69871241	0.558	323.3 Da LogP 2.51 TPSA 95.7	✓ Ro5	✓ Clean	`COc1cccc(CS(=O)(=O)Oc2cccc([N+](=O)[O-])c2)c1`
ZINC1704134	0.556	318.3 Da LogP 3.35 TPSA 104.7	✓ Ro5	✓ Clean	`O=[N+]([O-])c1cccc(OCCCOc2cccc([N+](=O)[O-])c2)…`
ZINC1870276	0.556	250.2 Da LogP 2.28 TPSA 66.8	✓ Ro5	✓ Clean	`O=P(O)(O)c1cccc(Oc2ccccc2)c1`
ZINC137500004	0.553	249.7 Da LogP 4.04 TPSA 52.4	✓ Ro5	✓ Clean	`O=[N+]([O-])c1cccc(Oc2ccc(Cl)cc2)c1`
ZINC139983580	0.553	233.2 Da LogP 3.53 TPSA 52.4	✓ Ro5	✓ Clean	`O=[N+]([O-])c1cccc(Oc2ccc(F)cc2)c1`
ZINC201088313	0.553	216.2 Da LogP 2.78 TPSA 65.3	✓ Ro5	✓ Clean	`O=[N+]([O-])c1cccc(Oc2ccncc2)c1`
ZINC1605717	0.552	230.3 Da LogP 0.59 TPSA 92.4	✓ Ro5	✓ Clean	`CC(C)C[C@H](N)C(=O)N[C@H](C(=O)O)C(C)C`
ZINC1605718	0.552	230.3 Da LogP 0.59 TPSA 92.4	✓ Ro5	✓ Clean	`CC(C)C[C@@H](N)C(=O)N[C@H](C(=O)O)C(C)C`
ZINC1605719	0.552	230.3 Da LogP 0.59 TPSA 92.4	✓ Ro5	✓ Clean	`CC(C)C[C@H](N)C(=O)N[C@@H](C(=O)O)C(C)C`
ZINC1605720	0.552	230.3 Da LogP 0.59 TPSA 92.4	✓ Ro5	✓ Clean	`CC(C)C[C@@H](N)C(=O)N[C@@H](C(=O)O)C(C)C`
ZINC1610754	0.550	238.1 Da LogP -0.71 TPSA 115.1	✓ Ro5	✓ Clean	`O=P(O)(O)c1ccccc1P(=O)(O)O`
ZINC1591863	0.545	237.0 Da LogP 1.25 TPSA 57.5	✓ Ro5	✓ Clean	`O=P(O)(O)c1ccc(Br)cc1`

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.