Protein profile

PA0474

esterase

Genome: NC_002516.2

Gene: PA0474 Structure source: AlphaFold UniProt Q9I644

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Amino acids 134

Annotations 2

Features 8

PDB binders 2

Druggability 0.777

Overview

Basic information about this protein and its source genome.

Accession: PA0474
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA0474
Status: annotated
Amino acids: 134
Structure source: AlphaFold

3.1.2.-

GO:0047617 Catalysis of the reaction: a fatty acyl-CoA + H2O = a fatty acid + CoA + H+.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 25.385
Human E-value: 1.63e-08
Gut microbiome off-target: hit
Essential (DEG): N
Localization: Unknown

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 0.777

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 1 GO

Enzyme Commission (EC)

3.1.2.-

Gene Ontology (GO)

GO:0047617 Catalysis of the reaction: a fatty acyl-CoA + H2O = a fatty acid + CoA + H+.

Sequence Features

Domain/signature hits from InterPro and related databases.

8 records

Show feature table

Start	End	DB	Term	Name
2	132	SUPERFAMILY	SSF54637	Thioesterase/thiol ester dehydrase-isomerase
2	132	InterPro	IPR029069	HotDog domain superfamily
1	134	Gene3D	G3DSA:3.10.129.10	Hotdog Thioesterase
21	133	CDD	cd03443	PaaI_thioesterase
48	124	Pfam	PF03061	Thioesterase superfamily
48	124	InterPro	IPR006683	Thioesterase domain
33	128	PANTHER	PTHR21660	THIOESTERASE SUPERFAMILY MEMBER-RELATED
33	128	InterPro	IPR039298	Acyl-coenzyme A thioesterase 13

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 PA0474	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				0.777
2				0.61

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.

53 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
PE4	2HBO	Q9A395	354.4 Da LogP 0.11 TPSA 84.8	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCOCCOCCOCCO`
UOC	3F5O	Q9NPJ3	170.3 Da LogP 3.72 TPSA 17.1	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)C`

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
CHEMBL4129274	Q9NPJ3	—	851.5 Da LogP 4.76 TPSA 183.3	3 viol.	Alert	`C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(CCOCCOCCOCC…`

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
ZINC1841306	1.000	212.4 Da LogP 4.89 TPSA 17.1	✓ Ro5	✓ Clean	`CCCCCCCCCCCCC(C)=O`
ZINC5650743	1.000	222.3 Da LogP 0.07 TPSA 57.2	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCO`
ZINC6403917	1.000	354.4 Da LogP 0.11 TPSA 84.8	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCOCCOCCOCCO`
ZINC4265852	0.765	254.4 Da LogP 4.85 TPSA 34.1	✓ Ro5	✓ Clean	`CC(=O)CCCCCCCCCCCCC(C)=O`
ZINC100104940	0.739	210.4 Da LogP 4.66 TPSA 17.1	✓ Ro5	✓ Clean	`CCCCCC/C=C\CCCCC(C)=O`
ZINC85922479	0.739	210.4 Da LogP 4.66 TPSA 17.1	✓ Ro5	✓ Clean	`CCCCCC/C=C/CCCCC(C)=O`
ZINC12501520	0.688	458.5 Da LogP -0.88 TPSA 123.5	1 viol.	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC3874716	0.688	414.5 Da LogP -0.90 TPSA 114.3	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC4283769	0.688	238.3 Da LogP -0.96 TPSA 77.4	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCO`
ZINC4521548	0.688	282.3 Da LogP -0.95 TPSA 86.6	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCO`
ZINC5178829	0.688	326.4 Da LogP -0.93 TPSA 95.8	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCO`
ZINC5178830	0.688	370.4 Da LogP -0.91 TPSA 105.1	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC5859031	0.688	294.4 Da LogP 1.13 TPSA 55.4	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCOCCOCC`
ZINC1672455	0.650	226.4 Da LogP 4.07 TPSA 34.1	✓ Ro5	Alert	`CCCCCCC(=O)C(=O)CCCCCC`
ZINC14619253	0.619	214.3 Da LogP 3.17 TPSA 54.4	✓ Ro5	✓ Clean	`CC(=O)CCCCCCCCCC(=O)O`
ZINC1529498	0.619	200.3 Da LogP 3.99 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)O`
ZINC1530417	0.619	228.4 Da LogP 4.77 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)O`
ZINC1606037	0.619	212.4 Da LogP 4.89 TPSA 17.1	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)CCCC`
ZINC1628119	0.619	214.3 Da LogP 4.38 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCCC(=O)O`
ZINC1644613	0.619	206.3 Da LogP 0.83 TPSA 47.9	✓ Ro5	✓ Clean	`CCCCOCCOCCOCCO`
ZINC1693895	0.619	227.4 Da LogP 4.17 TPSA 43.1	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(N)=O`
ZINC1841307	0.619	228.3 Da LogP 3.56 TPSA 54.4	✓ Ro5	✓ Clean	`CC(=O)CCCCCCCCCCC(=O)O`
ZINC1845839	0.619	200.3 Da LogP 2.78 TPSA 54.4	✓ Ro5	✓ Clean	`CC(=O)CCCCCCCCC(=O)O`
ZINC2170606	0.619	213.4 Da LogP 3.78 TPSA 43.1	✓ Ro5	✓ Clean	`CCCCCCCCCCCCC(N)=O`
ZINC33822328	0.619	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CC(=O)CCCCCCCCCCCCCC(=O)O`
ZINC5855130	0.619	242.4 Da LogP 3.95 TPSA 54.4	✓ Ro5	✓ Clean	`CC(=O)CCCCCCCCCCCC(=O)O`
ZINC86040350	0.619	241.4 Da LogP 4.56 TPSA 43.1	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCC(N)=O`
ZINC8689949	0.619	255.4 Da LogP 4.95 TPSA 43.1	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCC(N)=O`
ZINC1580161	0.600	208.3 Da LogP -0.33 TPSA 57.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCO`
ZINC16052118	0.600	340.4 Da LogP -0.28 TPSA 84.8	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCO`
ZINC16052257	0.600	384.5 Da LogP -0.26 TPSA 94.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC34317654	0.600	472.6 Da LogP -0.23 TPSA 112.5	1 viol.	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC44076059	0.600	428.5 Da LogP -0.24 TPSA 103.3	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC5210101	0.600	252.3 Da LogP -0.31 TPSA 66.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCO`
ZINC5997860	0.600	296.4 Da LogP -0.29 TPSA 75.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCO`
ZINC116852907	0.591	240.4 Da LogP 4.46 TPSA 34.1	✓ Ro5	✓ Clean	`CCCCCCC(=O)CC(=O)CCCCCC`
ZINC1606025	0.591	212.4 Da LogP 4.89 TPSA 17.1	✓ Ro5	✓ Clean	`CCCCCCCCCCC(=O)CCC`
ZINC1606038	0.591	212.4 Da LogP 4.89 TPSA 17.1	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)CC`
ZINC2555269	0.591	220.3 Da LogP 1.22 TPSA 47.9	✓ Ro5	✓ Clean	`CCCCCOCCOCCOCCO`
ZINC4974293	0.579	280.4 Da LogP 1.08 TPSA 55.4	✓ Ro5	✓ Clean	`CCOCCOCCOCOCCOCCOCC`
ZINC2584424	0.565	218.3 Da LogP 2.37 TPSA 38.7	✓ Ro5	✓ Clean	`CCCCCCCCOCCOCCO`
ZINC4521877	0.565	234.3 Da LogP 1.61 TPSA 47.9	✓ Ro5	✓ Clean	`CCCCCCOCCOCCOCCO`
ZINC37624955	0.560	228.3 Da LogP 3.26 TPSA 43.4	✓ Ro5	✓ Clean	`CCOC(=O)CCCCCCCCC(C)=O`
ZINC39240197	0.560	214.3 Da LogP 2.87 TPSA 43.4	✓ Ro5	✓ Clean	`CCOC(=O)CCCCCCCC(C)=O`
ZINC100302436	0.556	310.5 Da LogP 3.60 TPSA 40.6	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)N1CCN(C(C)=O)CC1`
ZINC71842002	0.552	445.6 Da LogP 2.04 TPSA 76.7	✓ Ro5	✓ Clean	`O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCN1CC…`
ZINC169819584	0.542	214.4 Da LogP 4.18 TPSA 17.1	✓ Ro5	✓ Clean	`CCCCCCCCC(=O)[Si](C)(C)C`
ZINC1733482	0.542	227.4 Da LogP 4.00 TPSA 20.3	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)N(CC)CC`
ZINC2510126	0.542	213.4 Da LogP 3.65 TPSA 29.1	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)NC`
ZINC86039283	0.542	242.4 Da LogP 3.95 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCC(=O)CCCCC(=O)O`

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.