Protein profile

PA3429

epoxide hydrolase

Genome: NC_002516.2

Gene: PA3429 Structure source: AlphaFold UniProt Q9HYH6

Export view

Amino acids 298

Annotations 2

Features 13

PDB binders 10

Druggability 0.862

Overview

Basic information about this protein and its source genome.

Accession: PA3429
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA3429
Status: annotated
Amino acids: 298
Structure source: AlphaFold

GO:0016787 Catalysis of the hydrolysis of various bonds, e.g. C-O, C-N, C-C, phosphoric anhydride bonds, etc. 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.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 47.097
Human E-value: 1.06e-39
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 0.862

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 GO

Gene Ontology (GO)

GO:0016787 Catalysis of the hydrolysis of various bonds, e.g. C-O, C-N, C-C, phosphoric anhydride bonds, etc.
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.

Sequence Features

Domain/signature hits from InterPro and related databases.

13 records

Show feature table

Start	End	DB	Term	Name
266	288	PRINTS	PR00412	Epoxide hydrolase signature
266	288	InterPro	IPR000639	Epoxide hydrolase-like
42	60	PRINTS	PR00412	Epoxide hydrolase signature
42	60	InterPro	IPR000639	Epoxide hydrolase-like
107	120	PRINTS	PR00412	Epoxide hydrolase signature
107	120	InterPro	IPR000639	Epoxide hydrolase-like
10	292	Gene3D	G3DSA:3.40.50.1820	alpha/beta hydrolase
10	292	InterPro	IPR029058	Alpha/Beta hydrolase fold
26	291	PANTHER	PTHR43798	MONOACYLGLYCEROL LIPASE
13	288	SUPERFAMILY	SSF53474	alpha/beta-Hydrolases
13	288	InterPro	IPR029058	Alpha/Beta hydrolase fold
38	283	Pfam	PF12697	Alpha/beta hydrolase family
38	283	InterPro	IPR000073	Alpha/beta hydrolase fold-1

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...

Legend High Medium Low

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 PA3429	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				0.862

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.

60 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
1BP	1K6E	D4Z2G1	139.0 Da LogP 0.76 TPSA 20.2	✓ Ro5	✓ Clean	`C[C@H](CBr)O`
4HY	4YX9	A0A0M3KL26	621.9 Da LogP 4.63 TPSA 66.8	1 viol.	✓ Clean	`c1cc(c(cc1Oc2c(cc(cc2I)CC(=O)O)I)I)O`
BO3	7CLZ	A0A0K2AJY3	61.8 Da LogP -2.05 TPSA 60.7	✓ Ro5	✓ Clean	`B(O)(O)O`
BRP	1K63	D4Z2G1	137.0 Da LogP 0.89 TPSA 20.2	✓ Ro5	✓ Clean	`C=C(CO)Br`
CP2	1G42	D4Z2G1	113.0 Da LogP 1.85 TPSA 0.0	✓ Ro5	✓ Clean	`C[C@@H](CCl)Cl`
DCE	1G5F	D4Z2G1	99.0 Da LogP 1.46 TPSA 0.0	✓ Ro5	✓ Clean	`C(CCl)Cl`
DY9	6KXH	A0A0K2AJY3	324.3 Da LogP 1.70 TPSA 107.4	✓ Ro5	✓ Clean	`C[C@@]12[C@@H](O1)[C@@H](c3c(cc(c-4c3C(=O)c5c4c…`
HE2	4C6H	A0A067XG66	102.2 Da LogP 1.56 TPSA 20.2	✓ Ro5	✓ Clean	`CCCCCCO`
MLI	3U1T	Q6DND9	102.0 Da LogP -3.12 TPSA 80.3	✓ Ro5	✓ Clean	`C(C(=O)[O-])C(=O)[O-]`
MLT	6KXH	A0A0K2AJY3	134.1 Da LogP -1.09 TPSA 94.8	✓ Ro5	✓ Clean	`C([C@H](C(=O)O)O)C(=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
ZINC1644076	1.000	214.4 Da LogP 4.68 TPSA 20.2	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCO`
ZINC1680803	1.000	200.4 Da LogP 4.29 TPSA 20.2	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCO`
ZINC4916688	0.737	496.0 Da LogP 4.02 TPSA 66.8	✓ Ro5	✓ Clean	`O=C(O)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1`
ZINC2149802	0.684	210.4 Da LogP 3.90 TPSA 20.2	✓ Ro5	✓ Clean	`CCCCCCC#CCCCCCCO`
ZINC2555300	0.684	238.4 Da LogP 4.68 TPSA 20.2	✓ Ro5	✓ Clean	`CCCCCCC#CCCCCCCCCO`
ZINC2579260	0.684	238.4 Da LogP 4.68 TPSA 20.2	✓ Ro5	✓ Clean	`CCCCCCCCC#CCCCCCCO`
ZINC59724910	0.684	212.4 Da LogP 4.46 TPSA 20.2	✓ Ro5	✓ Clean	`CCCCCCCC/C=C/CCCCO`
ZINC59724924	0.684	212.4 Da LogP 4.46 TPSA 20.2	✓ Ro5	✓ Clean	`CCCCCCCC/C=C\CCCCO`
ZINC59724927	0.684	212.4 Da LogP 4.46 TPSA 20.2	✓ Ro5	✓ Clean	`CCCCCC/C=C\CCCCCCO`
ZINC95831576	0.684	230.4 Da LogP 3.92 TPSA 29.5	✓ Ro5	✓ Clean	`CCCCCCCCCCOCCCCO`
ZINC135879078	0.667	239.9 Da LogP 3.58 TPSA 0.0	✓ Ro5	✓ Clean	`C=C(Br)CCC(=C)Br`
ZINC71773889	0.667	206.1 Da LogP -1.77 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(C[C@H](O)C(=O)O)C[C@H](O)C(=O)O`
ZINC71773890	0.667	206.1 Da LogP -1.77 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(C[C@H](O)C(=O)O)C[C@@H](O)C(=O)O`
ZINC71773891	0.667	206.1 Da LogP -1.77 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(C[C@@H](O)C(=O)O)C[C@@H](O)C(=O)O`
ZINC96334879	0.639	278.0 Da LogP 1.62 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)Cc1ccc(O)c(I)c1`
ZINC100244447	0.619	276.5 Da LogP 4.04 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCC[S@@](=O)CCCCCCCO`
ZINC100244449	0.619	276.5 Da LogP 4.04 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCC[S@](=O)CCCCCCCO`
ZINC98008412	0.619	250.4 Da LogP 2.53 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCS(=O)(=O)CCCCO`
ZINC98008413	0.619	234.4 Da LogP 2.87 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCC[S@@](=O)CCCCO`
ZINC98008414	0.619	234.4 Da LogP 2.87 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCC[S@](=O)CCCCO`
ZINC14771652	0.615	216.4 Da LogP 3.26 TPSA 40.5	✓ Ro5	✓ Clean	`OCCCCCCCCCCCCCO`
ZINC15269439	0.615	272.5 Da LogP 4.82 TPSA 40.5	✓ Ro5	✓ Clean	`OCCCCCCCCCCCCCCCCCO`
ZINC1574339	0.615	202.3 Da LogP 2.87 TPSA 40.5	✓ Ro5	✓ Clean	`OCCCCCCCCCCCCO`
ZINC4202510	0.615	230.4 Da LogP 3.65 TPSA 40.5	✓ Ro5	✓ Clean	`OCCCCCCCCCCCCCCO`
ZINC4521552	0.615	258.4 Da LogP 4.43 TPSA 40.5	✓ Ro5	✓ Clean	`OCCCCCCCCCCCCCCCCO`
ZINC4600152	0.615	244.4 Da LogP 4.04 TPSA 40.5	✓ Ro5	✓ Clean	`OCCCCCCCCCCCCCCCO`
ZINC100245871	0.600	232.4 Da LogP 4.24 TPSA 20.2	✓ Ro5	✓ Clean	`CCCCCCCCCCSCCCO`
ZINC1682375	0.600	215.4 Da LogP 3.05 TPSA 23.5	✓ Ro5	✓ Clean	`CCCCN(CCCC)CCCCCO`
ZINC2009358	0.600	212.4 Da LogP 4.46 TPSA 20.2	✓ Ro5	✓ Clean	`CCCC/C=C/CCCCCCCCO`
ZINC2555306	0.600	238.4 Da LogP 4.68 TPSA 20.2	✓ Ro5	✓ Clean	`CCCCC#CCCCCCCCCCCO`
ZINC2555345	0.600	210.4 Da LogP 3.90 TPSA 20.2	✓ Ro5	✓ Clean	`CCCCC#CCCCCCCCCO`
ZINC4409966	0.600	257.5 Da LogP 4.22 TPSA 23.5	✓ Ro5	✓ Clean	`CCCCN(CCCC)CCCCCCCCO`
ZINC4409972	0.600	271.5 Da LogP 4.61 TPSA 23.5	✓ Ro5	✓ Clean	`CCCCN(CCCC)CCCCCCCCCO`
ZINC4528894	0.600	212.4 Da LogP 4.46 TPSA 20.2	✓ Ro5	✓ Clean	`CCCC/C=C\CCCCCCCCO`
ZINC59545536	0.600	258.4 Da LogP 4.70 TPSA 29.5	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCOCCCO`
ZINC104156515	0.591	283.5 Da LogP 4.80 TPSA 42.2	✓ Ro5	✓ Clean	`CCCCCCCC[C@H]1N[C@H]1CCCCCCCCO`
ZINC104156519	0.591	283.5 Da LogP 4.80 TPSA 42.2	✓ Ro5	✓ Clean	`CCCCCCCC[C@@H]1N[C@H]1CCCCCCCCO`
ZINC104156523	0.591	283.5 Da LogP 4.80 TPSA 42.2	✓ Ro5	✓ Clean	`CCCCCCCC[C@H]1N[C@@H]1CCCCCCCCO`
ZINC104156528	0.591	283.5 Da LogP 4.80 TPSA 42.2	✓ Ro5	✓ Clean	`CCCCCCCC[C@@H]1N[C@@H]1CCCCCCCCO`
ZINC85596600	0.579	350.3 Da LogP 0.69 TPSA 132.9	✓ Ro5	Alert	`C[C@]12O[C@H]1[C@@H](O)c1c3c(n(C#N)c1C2=O)C(=O)…`
ZINC1566369	0.571	244.4 Da LogP 3.59 TPSA 20.2	✓ Ro5	✓ Clean	`CCCCCCCCCC[N+](C)(C)CCCO`
ZINC13906932	0.569	326.3 Da LogP 1.54 TPSA 115.1	✓ Ro5	✓ Clean	`C[C@@H]1C(=O)c2cc(O)c3c(c2[C@H](O)[C@@H]1O)C(=O…`
ZINC13906934	0.569	326.3 Da LogP 1.54 TPSA 115.1	✓ Ro5	✓ Clean	`C[C@@H]1C(=O)c2cc(O)c3c(c2[C@H](O)[C@H]1O)C(=O)…`
ZINC20083	0.569	326.3 Da LogP 1.54 TPSA 115.1	✓ Ro5	✓ Clean	`C[C@@H]1C(=O)c2cc(O)c3c(c2[C@@H](O)[C@H]1O)C(=O…`
ZINC33895074	0.569	326.3 Da LogP 1.54 TPSA 115.1	✓ Ro5	✓ Clean	`C[C@@H]1C(=O)c2cc(O)c3c(c2[C@@H](O)[C@@H]1O)C(=…`
ZINC1655695	0.550	201.4 Da LogP 2.66 TPSA 23.5	✓ Ro5	✓ Clean	`CCCCN(CCCC)CCCCO`
ZINC101020164	0.545	292.5 Da LogP 3.70 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCS(=O)(=O)CCCO`
ZINC98008410	0.545	220.4 Da LogP 2.48 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCC[S@@](=O)CCCO`
ZINC98008411	0.545	220.4 Da LogP 2.48 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCC[S@](=O)CCCO`
ZINC98008415	0.545	236.4 Da LogP 2.14 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCS(=O)(=O)CCCO`

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.