Protein profile

PA2333

sulfatase

Genome: NC_002516.2

Gene: PA2333 Structure source: AlphaFold UniProt Q9I1E5

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Amino acids 538

Annotations 2

Features 9

PDB binders 5

Druggability 0.687

Overview

Basic information about this protein and its source genome.

Accession: PA2333
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA2333
Status: annotated
Amino acids: 538
Structure source: AlphaFold

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.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 47.458
Human E-value: 2.53e-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 0.687

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

MSQPKPIRNVLYIMCDQLRRDYLSCYGHPYLHTPNIDRLAAEGVRFARAYTQGTICGPSRMSSYTGRYVSSHQVAWNAVPLPLEELTLGDYLRAAGVRTALVGKTHATANLEGMRRLGIDPASARGAALAEAGFEPYDRNDGVYPDDPAFADKRERAPYTHYLRRLGFTGDNPWHDWANAAAGADGEILSGWRMRHAGLPTRLPEAHSETAYTTRRAMDFIDEQGERPWCLHLSYIKPHWPYIAPAPYHALYRADQVLPALRAAPGEESDHPVYRAFREHRESLNFSREDVRRQVIPTYMGLIRQVDDQLGRLFQHMRASGRWDDTLIVFTSDHGDFLGDHGLGEKEFLLESAVGVPLLIRDPRPEADATRGRVEEALVQSIDVLPSILEAFAVEPASHRIEGRSLLPFVHGAPPADWRRYAIAEYDYAFQAPARERLGRPIDACRMYMVRSERWKYIAYDGFRAQLFDLASDPGELRDLGADPAHAAVREAHAGMLFDWLRGLKRRTTISNAEIDLRGQAFRYGEPEGGRLVPIGLW

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 GO

Gene Ontology (GO)

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.

9 records

Show feature table

Start	End	DB	Term	Name
8	507	CDD	cd16028	PMH
7	508	FunFam	G3DSA:3.40.720.10:FF:000062	Probable sulfatase
7	502	SUPERFAMILY	SSF53649	Alkaline phosphatase-like
7	502	InterPro	IPR017850	Alkaline-phosphatase-like, core domain superfamily
7	508	Gene3D	G3DSA:3.40.720.10	Alkaline Phosphatase, subunit A
7	508	InterPro	IPR017850	Alkaline-phosphatase-like, core domain superfamily
8	392	Pfam	PF00884	Sulfatase
8	392	InterPro	IPR000917	Sulfatase, N-terminal
3	503	PANTHER	PTHR45953	IDURONATE 2-SULFATASE

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 + 1

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

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold PA2333	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
2				0.687
1				0.524

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.

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	4CXU	P51691	313.1 Da LogP 3.34 TPSA 46.5	✓ Ro5	✓ Clean	`c1ccc(cc1)P(=O)(O)Oc2cccc(c2)Br`
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`
NH4	4CYS	P51691	18.0 Da LogP 0.38 TPSA 36.5	✓ Ro5	✓ Clean	`[NH4+]`
SV7	4CXS	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.