Protein profile

PA0154

protocatechuate 3,4-dioxygenase subunit alpha

Genome: NC_002516.2

Gene: PA0154 pcaG Structure source: AlphaFold UniProt Q9I6X8

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Amino acids 201

Annotations 8

Features 14

PDB binders 17

Druggability 0.39

Overview

Basic information about this protein and its source genome.

Accession: PA0154
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA0154 pcaG
Status: annotated
Amino acids: 201
Structure source: AlphaFold

GO:0051213 Catalysis of the incorporation of both atoms of molecular oxygen (O2) into the substrate. GO:0008199 Binding to a ferric iron ion, Fe(III). GO:0018578 Catalysis of the reaction: 3,4-dihydroxybenzoate + O2 = 3-carboxy-cis,cis-muconate. GO:0016702 Catalysis of an oxidation-reduction (redox) reaction in which hydrogen or electrons are transferred from one donor, and two oxygen atoms is incorporated into a donor. GO:0003824 Catalysis of a biochemical reaction at physiological temperatures. In biologically catalyzed reactions, the reactants are known as substrates, and the catalysts are naturally occurring macromolecular substances known as enzymes. Enzymes possess specific binding sites for substrates, and are usually composed wholly or largely of protein, but RNA that has catalytic activity (ribozyme) is often also regarded as enzymatic. GO:0005506 Binding to an iron (Fe) ion.

Target profile

Computed evidence for target prioritization.

Human off-target: No hit
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 0.39

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

8 GO

Gene Ontology (GO)

GO:0051213 Catalysis of the incorporation of both atoms of molecular oxygen (O2) into the substrate.
GO:0008199 Binding to a ferric iron ion, Fe(III).
GO:0018578 Catalysis of the reaction: 3,4-dihydroxybenzoate + O2 = 3-carboxy-cis,cis-muconate.
GO:0016702 Catalysis of an oxidation-reduction (redox) reaction in which hydrogen or electrons are transferred from one donor, and two oxygen atoms is incorporated into a donor.
GO:0003824 Catalysis of a biochemical reaction at physiological temperatures. In biologically catalyzed reactions, the reactants are known as substrates, and the catalysts are naturally occurring macromolecular substances known as enzymes. Enzymes possess specific binding sites for substrates, and are usually composed wholly or largely of protein, but RNA that has catalytic activity (ribozyme) is often also regarded as enzymatic.
GO:0005506 Binding to an iron (Fe) ion.
GO:0019439 OBSOLETE. The chemical reactions and pathways resulting in the breakdown of aromatic compounds, any substance containing an aromatic carbon ring.
GO:0006725 OBSOLETE. The chemical reactions and pathways involving aromatic compounds, any organic compound characterized by one or more planar rings, each of which contains conjugated double bonds and delocalized pi electrons, as carried out by individual cells.

Sequence Features

Domain/signature hits from InterPro and related databases.

14 records

Show feature table

Start	End	DB	Term	Name
42	191	Pfam	PF00775	Dioxygenase
42	191	InterPro	IPR000627	Intradiol ring-cleavage dioxygenase, C-terminal
6	200	CDD	cd03463	3,4-PCD_alpha
6	200	InterPro	IPR012786	Protocatechuate 3,4-dioxygenase, alpha subunit
2	201	FunFam	G3DSA:2.60.130.10:FF:000001	Protocatechuate 3,4-dioxygenase alpha chain
5	201	SUPERFAMILY	SSF49482	Aromatic compound dioxygenase
5	201	InterPro	IPR015889	Intradiol ring-cleavage dioxygenase, core
52	80	ProSitePatterns	PS00083	Intradiol ring-cleavage dioxygenases signature.
52	80	InterPro	IPR000627	Intradiol ring-cleavage dioxygenase, C-terminal
4	200	PANTHER	PTHR33711	DIOXYGENASE, PUTATIVE (AFU_ORTHOLOGUE AFUA_2G02910)-RELATED
9	201	NCBIfam	TIGR02423	protocatechuate 3,4-dioxygenase subunit alpha
9	201	InterPro	IPR012786	Protocatechuate 3,4-dioxygenase, alpha subunit
3	201	Gene3D	G3DSA:2.60.130.10	Aromatic compound dioxygenase
3	201	InterPro	IPR015889	Intradiol ring-cleavage dioxygenase, core

3D Structure

Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; predicted models typically cover the full protein.

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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 PA0154	AlphaFold	—	—	full sequence	—	Viewing

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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				0.39
2				0.288
5				0.278

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.

67 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
3HB	3PCB	P00436	138.1 Da LogP 1.09 TPSA 57.5	✓ Ro5	✓ Clean	`c1cc(cc(c1)O)C(=O)O`
3HP	3PCE	P00437	152.1 Da LogP 1.02 TPSA 57.5	✓ Ro5	✓ Clean	`c1cc(cc(c1)O)CC(=O)O`
3N8	4WHQ	P00437	128.1 Da LogP 1.24 TPSA 40.5	✓ Ro5	Alert	`c1cc(c(cc1F)O)O`
3N9	4WHQ	P00437	160.1 Da LogP 0.16 TPSA 66.8	✓ Ro5	✓ Clean	`C1=CC(=O)[C@@](C=C1F)(O)OO`
3NJ	4WHR	P00437	142.1 Da LogP 0.14 TPSA 47.3	✓ Ro5	✓ Clean	`C1=CC(=O)OC(=O)C=C1F`
4HP	3PCG	P00437	152.1 Da LogP 1.02 TPSA 57.5	✓ Ro5	✓ Clean	`c1cc(ccc1CC(=O)O)O`
4NC	3LXV	P00437	155.1 Da LogP 1.01 TPSA 83.6	✓ Ro5	Alert	`c1cc(c(cc1[N+](=O)[O-])O)O`
CAQ	3MI5	P00437	110.1 Da LogP 1.10 TPSA 40.5	✓ Ro5	Alert	`c1ccc(c(c1)O)O`
CHB	3PCH	P00437	172.6 Da LogP 1.74 TPSA 57.5	✓ Ro5	✓ Clean	`c1cc(c(cc1C(=O)O)Cl)O`
DHB	1YKL	P00437	154.1 Da LogP 0.80 TPSA 77.8	✓ Ro5	Alert	`c1cc(c(cc1C(=O)O)O)O`
DHY	3MFL	P00437	168.1 Da LogP 0.72 TPSA 77.8	✓ Ro5	Alert	`c1cc(c(cc1CC(=O)O)O)O`
FHB	3PCF	P00437	156.1 Da LogP 1.23 TPSA 57.5	✓ Ro5	✓ Clean	`c1cc(c(cc1C(=O)O)F)O`
IHB	3PCI	P00437	264.0 Da LogP 1.70 TPSA 57.5	✓ Ro5	✓ Clean	`c1cc(c(cc1C(=O)O)I)O`
INO	3PCJ	P00437	155.1 Da LogP -0.28 TPSA 84.5	✓ Ro5	✓ Clean	`c1c[n+](c(cc1C(=O)O)O)[O-]`
MUC	4WHS	P00437	142.1 Da LogP -0.06 TPSA 63.6	✓ Ro5	✓ Clean	`C1=CC(=O)O[C@H]1CC(=O)O`
NNO	3PCK	P00437	155.1 Da LogP -0.28 TPSA 84.5	✓ Ro5	✓ Clean	`c1cc([n+](cc1C(=O)O)[O-])O`
PHB	3PCC	P00437	138.1 Da LogP 1.09 TPSA 57.5	✓ Ro5	✓ Clean	`c1cc(ccc1C(=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).

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
ZINC330968	1.000	264.0 Da LogP 1.69 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)c1ccc(O)c(I)c1`
ZINC389804	0.842	214.2 Da LogP 2.76 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccc(O)cc2)cc1`
ZINC32002933	0.786	228.2 Da LogP 2.69 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)Cc1cccc(-c2cccc(O)c2)c1`
ZINC148781474	0.727	274.2 Da LogP 2.16 TPSA 115.1	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccc(C(=O)O)cc2O)c(O)c1`
ZINC33246180	0.727	242.2 Da LogP 3.51 TPSA 82.2	✓ Ro5	Alert	`O=C(O)c1ccc(N=Nc2ccc(O)cc2)cc1`
ZINC3896282	0.727	242.2 Da LogP 3.51 TPSA 82.2	✓ Ro5	Alert	`O=C(O)c1ccc(/N=N/c2ccc(O)cc2)cc1`
ZINC392302	0.727	230.2 Da LogP 2.88 TPSA 66.8	✓ Ro5	✓ Clean	`O=C(O)c1ccc(Oc2ccc(O)cc2)cc1`
ZINC39410336	0.727	242.2 Da LogP 2.16 TPSA 74.6	✓ Ro5	Alert	`O=C(C(=O)c1cccc(O)c1)c1cccc(O)c1`
ZINC36019045	0.720	276.2 Da LogP 2.58 TPSA 126.7	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(O)c(-c2cc([N+](=O)[O-])ccc2O)…`
ZINC1675321	0.714	274.2 Da LogP 1.57 TPSA 115.1	✓ Ro5	Alert	`O=C(C(=O)c1ccc(O)c(O)c1)c1ccc(O)c(O)c1`
ZINC289893	0.696	278.3 Da LogP 1.92 TPSA 91.7	✓ Ro5	✓ Clean	`O=C(O)c1ccc(S(=O)(=O)c2ccc(O)cc2)cc1`
ZINC1682664	0.682	270.3 Da LogP 2.61 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)Cc1ccc(-c2ccc(CC(=O)O)cc2)cc1`
ZINC391495	0.682	298.3 Da LogP 2.73 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)Cc1ccc(CCc2ccc(CC(=O)O)cc2)cc1`
ZINC2566063	0.679	231.0 Da LogP 1.78 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)Cc1ccc(O)c(Br)c1`
ZINC83072638	0.679	231.0 Da LogP 1.78 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)Cc1ccc(Br)c(O)c1`
ZINC96334879	0.679	278.0 Da LogP 1.62 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)Cc1ccc(O)c(I)c1`
ZINC42417744	0.677	209.2 Da LogP 0.14 TPSA 86.6	✓ Ro5	✓ Clean	`O=C(O)CNC(=O)Cc1cccc(O)c1`
ZINC114185151	0.667	298.2 Da LogP 2.15 TPSA 108.7	✓ Ro5	Alert	`O=C(O)c1ccc(C(=O)C(=O)c2ccc(C(=O)O)cc2)cc1`
ZINC1726237	0.667	265.0 Da LogP 1.90 TPSA 63.4	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(O)c(I)c1`
ZINC1750322	0.667	218.0 Da LogP 2.06 TPSA 63.4	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(O)c(Br)c1`
ZINC2924369	0.667	242.2 Da LogP 2.16 TPSA 74.6	✓ Ro5	Alert	`O=C(C(=O)c1ccc(O)cc1)c1ccc(O)cc1`
ZINC352067517	0.667	205.2 Da LogP 2.16 TPSA 83.6	✓ Ro5	Alert	`O=[N+]([O-])c1ccc2cc(O)c(O)cc2c1`
ZINC575442763	0.667	314.3 Da LogP 2.66 TPSA 83.8	✓ Ro5	✓ Clean	`O=C(O)Cc1ccc(COCc2ccc(CC(=O)O)cc2)cc1`
ZINC60007417	0.667	265.0 Da LogP 1.90 TPSA 63.4	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(I)c(O)c1`
ZINC91682324	0.667	218.0 Da LogP 2.06 TPSA 63.4	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(Br)c(O)c1`
ZINC32153033	0.650	222.2 Da LogP 3.04 TPSA 40.5	✓ Ro5	✓ Clean	`Oc1ccc(F)cc1-c1cc(F)ccc1O`
ZINC139174928	0.645	228.2 Da LogP 2.69 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)Cc1ccc(-c2cccc(O)c2)cc1`
ZINC31623633	0.643	290.2 Da LogP 2.51 TPSA 126.7	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(O)c(Cc2cc([N+](=O)[O-])ccc2O)…`
ZINC12471554	0.640	217.0 Da LogP 1.85 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)c1ccc(Br)c(O)c1`
ZINC161925	0.640	264.0 Da LogP 1.69 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)c1ccc(I)c(O)c1`
ZINC2566180	0.640	217.0 Da LogP 1.85 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)c1ccc(O)c(Br)c1`
ZINC3156317	0.640	258.2 Da LogP 2.31 TPSA 83.8	✓ Ro5	✓ Clean	`O=C(O)c1ccc(OC(=O)c2ccc(O)cc2)cc1`
ZINC4903179	0.640	257.2 Da LogP 2.34 TPSA 86.6	✓ Ro5	✓ Clean	`O=C(O)c1ccc(NC(=O)c2ccc(O)cc2)cc1`
ZINC6535079	0.640	204.2 Da LogP 1.95 TPSA 77.8	✓ Ro5	Alert	`O=C(O)c1ccc2cc(O)c(O)cc2c1`
ZINC42417745	0.636	223.2 Da LogP 0.53 TPSA 86.6	✓ Ro5	✓ Clean	`O=C(O)CCNC(=O)Cc1cccc(O)c1`
ZINC12359019	0.633	259.2 Da LogP 3.42 TPSA 108.3	✓ Ro5	Alert	`O=[N+]([O-])c1ccc(/N=N/c2ccc(O)c(O)c2)cc1`
ZINC96068546	0.633	259.2 Da LogP 3.42 TPSA 108.3	✓ Ro5	Alert	`O=[N+]([O-])c1ccc(N=Nc2ccc(O)c(O)c2)cc1`
ZINC134079	0.632	242.2 Da LogP 2.75 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccc(C(=O)O)cc2)cc1`
ZINC1640789	0.632	374.3 Da LogP 3.55 TPSA 108.7	✓ Ro5	✓ Clean	`O=C(O)c1ccc(C(=O)c2ccc(C(=O)c3ccc(C(=O)O)cc3)cc…`
ZINC2146859	0.632	270.2 Da LogP 2.31 TPSA 91.7	✓ Ro5	✓ Clean	`O=C(O)c1ccc(C(=O)c2ccc(C(=O)O)cc2)cc1`
ZINC28449	0.632	214.2 Da LogP 2.33 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(c1ccc(O)cc1)c1ccc(O)cc1`
ZINC3147211	0.632	318.3 Da LogP 4.42 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccc(-c3ccc(C(=O)O)cc3)cc2)cc1`
ZINC332365	0.632	318.3 Da LogP 3.56 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(c1ccc(O)cc1)c1ccc(C(=O)c2ccc(O)cc2)cc1`
ZINC33604885	0.630	202.2 Da LogP 2.17 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)Cc1ccc2cc(O)ccc2c1`
ZINC895813	0.630	209.2 Da LogP 0.14 TPSA 86.6	✓ Ro5	✓ Clean	`O=C(O)CNC(=O)Cc1ccc(O)cc1`
ZINC156360	0.625	262.0 Da LogP 1.92 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)Cc1ccc(I)cc1`
ZINC167159	0.625	215.0 Da LogP 2.08 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)Cc1ccc(Br)cc1`
ZINC2526453	0.625	242.3 Da LogP 2.68 TPSA 46.5	✓ Ro5	✓ Clean	`O=C(Cc1cccc(O)c1)OCc1ccccc1`
ZINC2014898	0.621	212.2 Da LogP 2.98 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)Cc1cccc(-c2ccccc2)c1`
ZINC2168942	0.621	262.0 Da LogP 1.92 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)Cc1cccc(I)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.