Protein profile

PA0480

3-oxoadipate enol-lactonase

Genome: NC_002516.2

Gene: PA0480 Structure source: Experimental + AlphaFold UniProt Q9I638

Export view

Amino acids 265

Annotations 2

Features 17

PDB binders 14

Druggability 0.736

Target summary

Target candidate with partial support; inspect missing evidence before prioritizing.

4 signals

Overview

Basic information about this protein and its source genome.

Accession: PA0480
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA0480
Status: annotated
Amino acids: 265
Structure source: Experimental + AlphaFold

GO:0047570 Catalysis of the reaction: 3-oxoadipate enol-lactone + H2O = 3-oxoadipate. GO:0042952 A pathway of aromatic compound degradation by ortho-cleavage; one branch converts protocatechuate, derived from phenolic compounds, to beta-ketoadipate, and the other branch converts catechol, generated from various aromatic hydrocarbons, amino aromatics, and lignin monomers, also to beta-ketoadipate. Two additional steps accomplish the conversion of beta-ketoadipate to tricarboxylic acid cycle intermediates.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 34.118
Human E-value: 2.42e-07
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 0.736

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

MGNLSFLATSDGASLAYRLDGAAEKPLLALSNSIGTTLHMWDAQLPALTRHFRVLRYDARGHGASSVPPGPYTLARLGEDVLELLDALEVRRAHFLGLSLGGIVGQWLALHAPQRIERLVLANTSAWLGPAAQWDERIAAVLQAEDMSETAAGFLGNWFPPALLERAEPVVERFRAMLMATNRHGLAGSFAAVRDTDLRAQLARIERPTLVIAGAYDTVTAASHGELIAASIAGARLVTLPAVHLSNVEFPQAFEGAVLSFLGAA

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 GO

Gene Ontology (GO)

GO:0047570 Catalysis of the reaction: 3-oxoadipate enol-lactone + H2O = 3-oxoadipate.
GO:0042952 A pathway of aromatic compound degradation by ortho-cleavage; one branch converts protocatechuate, derived from phenolic compounds, to beta-ketoadipate, and the other branch converts catechol, generated from various aromatic hydrocarbons, amino aromatics, and lignin monomers, also to beta-ketoadipate. Two additional steps accomplish the conversion of beta-ketoadipate to tricarboxylic acid cycle intermediates.

Sequence Features

Domain/signature hits from InterPro and related databases.

17 records

Show feature table

Start	End	DB	Term	Name
95	108	PRINTS	PR00111	Alpha/beta hydrolase fold signature
95	108	InterPro	IPR000073	Alpha/beta hydrolase fold-1
209	223	PRINTS	PR00111	Alpha/beta hydrolase fold signature
209	223	InterPro	IPR000073	Alpha/beta hydrolase fold-1
109	122	PRINTS	PR00111	Alpha/beta hydrolase fold signature
109	122	InterPro	IPR000073	Alpha/beta hydrolase fold-1
51	66	PRINTS	PR00111	Alpha/beta hydrolase fold signature
51	66	InterPro	IPR000073	Alpha/beta hydrolase fold-1
8	262	SUPERFAMILY	SSF53474	alpha/beta-Hydrolases
8	262	InterPro	IPR029058	Alpha/Beta hydrolase fold
8	262	PANTHER	PTHR43433	HYDROLASE, ALPHA/BETA FOLD FAMILY PROTEIN
1	263	Gene3D	G3DSA:3.40.50.1820	alpha/beta hydrolase
1	263	InterPro	IPR029058	Alpha/Beta hydrolase fold
15	262	NCBIfam	TIGR02427	3-oxoadipate enol-lactonase
15	262	InterPro	IPR026968	3-oxoadipate enol-lactonase 1/2
35	143	Pfam	PF00561	alpha/beta hydrolase fold
35	143	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

1 + 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 3OM8	X-ray	2.25 Å	A,B	99.2% 2-264	PDBe RCSB PDBj File	Viewing
AlphaFold PA0480	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				0.736

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	Sticks	Spheres	Surfaces	Score	Probability	Labels	Zoom	Positions
1				21.0	0.864
2				0.91	0.004

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				0.755

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.

64 records

Chemistry signal

Structural ligand evidence is available for this target.

Direct evidence 0 64 via homologs

Structural ligands 14 0 loaded crystals

Bioactive compounds 0 50 ZINC candidates

Drug-like & clean 64 0 PAINS alerts

Best available ligand signal

94X PDB via homolog 285.1 Da · LogP 2.38 · TPSA 57.5 Open detail RCSB PDB

Detail RCSB PDB 94X PDB via homolog

Detail RCSB PDB 9GU PDB via homolog

Detail RCSB PDB BNY PDB via homolog

Detail RCSB PDB EEE PDB via homolog

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
94X RCSB PDB	5YZ7	Q10QA5	285.1 Da LogP 2.38 TPSA 57.5	✓ Ro5	✓ Clean	`C/C(=C/[C@H](Cc1ccc(cc1)Br)O)/C(=O)O`
9GU RCSB PDB	5ZHT	Q10QA5	325.3 Da LogP 2.09 TPSA 54.3	✓ Ro5	✓ Clean	`c1cc(ccc1C(F)(F)F)N2CCN(CC2)C(=O)n3ccnn3`
BNY RCSB PDB	6AP8	Q10QA5	272.3 Da LogP 3.35 TPSA 92.5	✓ Ro5	✓ Clean	`Cc1c(cccc1N(=O)=O)Nc2ccccc2C(=O)O`
EEE RCSB PDB	3HEA	P22862	88.1 Da LogP 0.57 TPSA 26.3	✓ Ro5	✓ Clean	`CCOC(=O)C`
GR2 RCSB PDB	5DJ5	Q10QA5	298.3 Da LogP 2.19 TPSA 61.8	✓ Ro5	✓ Clean	`CC1=C[C@@H](OC1=O)O/C=C/2\[C@H]3Cc4ccccc4[C@H]3…`
H3M RCSB PDB	6BRT	A0A0D9Z3K8	114.1 Da LogP -0.19 TPSA 46.5	✓ Ro5	✓ Clean	`CC1=C[C@@H](OC1=O)O`
J6Z RCSB PDB	3IA2	P22862	137.2 Da LogP 0.33 TPSA 57.2	✓ Ro5	✓ Clean	`CC[C@@H](C)S(=O)(=O)[O-]`
KAT RCSB PDB	5ZHS	Q10QA5	257.3 Da LogP 1.07 TPSA 54.3	✓ Ro5	✓ Clean	`c1ccc(cc1)N2CCN(CC2)C(=O)n3ccnn3`
KOK RCSB PDB	5ZHR	Q10QA5	214.2 Da LogP 1.31 TPSA 51.0	✓ Ro5	✓ Clean	`c1ccc2c(c1)CCN2C(=O)n3ccnn3`
MLT RCSB PDB	4UHE	A0A0M3KKY6	134.1 Da LogP -1.09 TPSA 94.8	✓ Ro5	✓ Clean	`C([C@H](C(=O)O)O)C(=O)O`
OPL RCSB PDB	4IHA	Q10QA5	134.1 Da LogP -1.51 TPSA 77.8	✓ Ro5	✓ Clean	`C[C@H]([C@H](C=O)O)C(O)O`
PEO RCSB PDB	3T52	P22862	34.0 Da LogP 0.02 TPSA 40.5	✓ Ro5	✓ Clean	`OO`
PMS RCSB PDB	3W05	Q10QA5	172.2 Da LogP 1.07 TPSA 54.4	✓ Ro5	✓ Clean	`c1ccc(cc1)CS(=O)(=O)O`
SHF RCSB PDB	2XUA	Q13KT2	116.1 Da LogP 0.44 TPSA 54.4	✓ Ro5	✓ Clean	`CC(=O)CCC(=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
ZINC106350788 ZINC	1.000	298.3 Da LogP 2.19 TPSA 61.8	✓ Ro5	✓ Clean	`CC1=C[C@H](O/C=C2/C(=O)O[C@@H]3c4ccccc4C[C@@H]2…`
ZINC33753817 ZINC	1.000	298.3 Da LogP 2.19 TPSA 61.8	✓ Ro5	✓ Clean	`CC1=C[C@@H](O/C=C2/C(=O)O[C@@H]3c4ccccc4C[C@H]2…`
ZINC34499772 ZINC	1.000	298.3 Da LogP 2.19 TPSA 61.8	✓ Ro5	✓ Clean	`CC1=C[C@H](O/C=C2/C(=O)O[C@@H]3c4ccccc4C[C@H]23…`
ZINC36407666 ZINC	1.000	298.3 Da LogP 2.19 TPSA 61.8	✓ Ro5	✓ Clean	`CC1=C[C@H](O/C=C2/C(=O)O[C@H]3c4ccccc4C[C@H]23)…`
ZINC5757700 ZINC	1.000	298.3 Da LogP 2.19 TPSA 61.8	✓ Ro5	✓ Clean	`CC1=C[C@H](O/C=C2/C(=O)O[C@H]3c4ccccc4C[C@@H]23…`
ZINC4558864 ZINC	0.757	258.2 Da LogP 3.04 TPSA 92.5	✓ Ro5	✓ Clean	`O=C(O)c1ccccc1Nc1ccccc1[N+](=O)[O-]`
ZINC1764974 ZINC	0.750	266.3 Da LogP 0.46 TPSA 108.7	✓ Ro5	✓ Clean	`O=S(=O)(O)Cc1ccc(CS(=O)(=O)O)cc1`
ZINC38859 ZINC	0.714	300.3 Da LogP 2.85 TPSA 109.5	✓ Ro5	✓ Clean	`Cc1c(NC(=O)c2ccccc2C(=O)O)cccc1[N+](=O)[O-]`
ZINC389634 ZINC	0.714	246.3 Da LogP 2.80 TPSA 34.1	✓ Ro5	✓ Clean	`O=S(=O)(Cc1ccccc1)Cc1ccccc1`
ZINC5378381 ZINC	0.714	300.3 Da LogP 2.85 TPSA 109.5	✓ Ro5	✓ Clean	`Cc1c(C(=O)Nc2ccccc2C(=O)O)cccc1[N+](=O)[O-]`
ZINC71773889 ZINC	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 ZINC	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 ZINC	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`
ZINC2022386 ZINC	0.647	350.5 Da LogP 2.75 TPSA 30.0	✓ Ro5	✓ Clean	`O=C(N1CCN(c2ccccc2)CC1)N1CCN(c2ccccc2)CC1`
ZINC20241 ZINC	0.641	241.3 Da LogP 3.75 TPSA 49.3	✓ Ro5	✓ Clean	`Cc1cccc(Nc2ccccc2C(=O)O)c1C`
ZINC2997624 ZINC	0.638	359.4 Da LogP 2.73 TPSA 121.6	✓ Ro5	✓ Clean	`Cc1c(C(=O)NC(=S)Nc2ccccc2C(=O)O)cccc1[N+](=O)[O…`
ZINC616069 ZINC	0.636	314.3 Da LogP 3.16 TPSA 109.5	✓ Ro5	✓ Clean	`Cc1c(NC(=O)c2cccc([N+](=O)[O-])c2C)cccc1C(=O)O`
ZINC14619253 ZINC	0.632	214.3 Da LogP 3.17 TPSA 54.4	✓ Ro5	✓ Clean	`CC(=O)CCCCCCCCCC(=O)O`
ZINC1841307 ZINC	0.632	228.3 Da LogP 3.56 TPSA 54.4	✓ Ro5	✓ Clean	`CC(=O)CCCCCCCCCCC(=O)O`
ZINC1845839 ZINC	0.632	200.3 Da LogP 2.78 TPSA 54.4	✓ Ro5	✓ Clean	`CC(=O)CCCCCCCCC(=O)O`
ZINC33822328 ZINC	0.632	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CC(=O)CCCCCCCCCCCCCC(=O)O`
ZINC5855130 ZINC	0.632	242.4 Da LogP 3.95 TPSA 54.4	✓ Ro5	✓ Clean	`CC(=O)CCCCCCCCCCCC(=O)O`
ZINC100747085 ZINC	0.630	362.3 Da LogP 3.16 TPSA 178.7	✓ Ro5	✓ Clean	`Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c(Nc2ccccc2C(…`
ZINC4253107 ZINC	0.614	303.2 Da LogP 2.94 TPSA 135.6	✓ Ro5	✓ Clean	`O=C(O)c1ccccc1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O…`
ZINC2188 ZINC	0.610	261.7 Da LogP 4.09 TPSA 49.3	✓ Ro5	✓ Clean	`Cc1c(Cl)cccc1Nc1ccccc1C(=O)O`
ZINC34080186 ZINC	0.609	266.3 Da LogP 0.46 TPSA 108.7	✓ Ro5	✓ Clean	`O=S(=O)(O)Cc1ccccc1CS(=O)(=O)O`
ZINC38670 ZINC	0.605	256.3 Da LogP 3.16 TPSA 72.2	✓ Ro5	✓ Clean	`Cc1c(NC(=O)c2ccccc2)cccc1[N+](=O)[O-]`
ZINC4602456 ZINC	0.605	301.3 Da LogP 3.06 TPSA 115.4	✓ Ro5	✓ Clean	`Cc1c(C(=O)Nc2ccccc2[N+](=O)[O-])cccc1[N+](=O)[O…`
ZINC21984105 ZINC	0.600	292.7 Da LogP 3.69 TPSA 92.5	✓ Ro5	✓ Clean	`O=C(O)c1ccccc1Nc1ccc(Cl)cc1[N+](=O)[O-]`
ZINC32210235 ZINC	0.600	251.1 Da LogP 1.84 TPSA 54.4	✓ Ro5	✓ Clean	`O=S(=O)(O)Cc1ccc(Br)cc1`
ZINC33995255 ZINC	0.600	273.2 Da LogP 2.62 TPSA 118.5	✓ Ro5	✓ Clean	`Nc1ccc(Nc2ccccc2C(=O)O)c([N+](=O)[O-])c1`
ZINC651268 ZINC	0.600	382.2 Da LogP 3.76 TPSA 72.2	✓ Ro5	✓ Clean	`Cc1c(NC(=O)c2ccccc2I)cccc1[N+](=O)[O-]`
ZINC5487637 ZINC	0.596	318.3 Da LogP 3.05 TPSA 110.9	✓ Ro5	✓ Clean	`COc1cc([N+](=O)[O-])c(OC)cc1Nc1ccccc1C(=O)O`
ZINC4903889 ZINC	0.595	258.2 Da LogP 3.04 TPSA 92.5	✓ Ro5	✓ Clean	`O=C(O)c1ccccc1Nc1ccc([N+](=O)[O-])cc1`
ZINC5266295 ZINC	0.595	256.3 Da LogP 1.67 TPSA 41.4	✓ Ro5	✓ Clean	`O=C(N1CCN(c2ccccc2)CC1)n1ccnc1`
ZINC5390993 ZINC	0.595	258.2 Da LogP 3.04 TPSA 92.5	✓ Ro5	✓ Clean	`O=C(O)c1cccc([N+](=O)[O-])c1Nc1ccccc1`
ZINC8794057 ZINC	0.595	259.4 Da LogP 2.02 TPSA 26.8	✓ Ro5	✓ Clean	`O=C(N1CCCC1)N1CCN(c2ccccc2)CC1`
ZINC104233707 ZINC	0.591	348.2 Da LogP 2.85 TPSA 178.8	✓ Ro5	✓ Clean	`O=C(O)c1ccccc1Nc1c([N+](=O)[O-])cc([N+](=O)[O-]…`
ZINC358209 ZINC	0.591	271.3 Da LogP 3.55 TPSA 84.3	✓ Ro5	✓ Clean	`Cc1c(NC(=O)Nc2ccccc2)cccc1[N+](=O)[O-]`
ZINC190699 ZINC	0.587	300.3 Da LogP 2.85 TPSA 109.5	✓ Ro5	✓ Clean	`Cc1ccccc1NC(=O)c1c(C(=O)O)cccc1[N+](=O)[O-]`
ZINC442315 ZINC	0.587	274.3 Da LogP 3.29 TPSA 72.2	✓ Ro5	✓ Clean	`Cc1c(NC(=O)c2ccccc2F)cccc1[N+](=O)[O-]`
ZINC5073285 ZINC	0.587	347.4 Da LogP 4.90 TPSA 84.3	✓ Ro5	✓ Clean	`Cc1c(C(=O)Nc2ccc(Nc3ccccc3)cc2)cccc1[N+](=O)[O-]`
ZINC902442 ZINC	0.585	224.3 Da LogP 2.28 TPSA 33.2	✓ Ro5	✓ Clean	`O=C(c1ccncc1)N1CCc2ccccc21`
ZINC1679108 ZINC	0.583	324.4 Da LogP 2.17 TPSA 68.3	✓ Ro5	✓ Clean	`O=S(=O)(Cc1ccccc1)CS(=O)(=O)Cc1ccccc1`
ZINC30084 ZINC	0.583	204.3 Da LogP 1.36 TPSA 23.6	✓ Ro5	✓ Clean	`CC(=O)N1CCN(c2ccccc2)CC1`
ZINC51421381 ZINC	0.583	292.3 Da LogP 2.16 TPSA 40.6	✓ Ro5	✓ Clean	`O=C(C(=O)N1CCc2ccccc21)N1CCc2ccccc21`
ZINC65844568 ZINC	0.583	336.3 Da LogP 2.40 TPSA 126.6	✓ Ro5	✓ Clean	`Cc1c(NS(=O)(=O)c2ccccc2[N+](=O)[O-])cccc1C(=O)O`
ZINC4113987 ZINC	0.581	272.3 Da LogP 3.13 TPSA 81.5	✓ Ro5	✓ Clean	`COC(=O)c1ccccc1Nc1ccccc1[N+](=O)[O-]`
ZINC17877781 ZINC	0.579	206.2 Da LogP -1.17 TPSA 93.1	✓ Ro5	✓ Clean	`CCOC(=O)[C@@H](O)[C@@H](O)C(=O)OCC`
ZINC38235275 ZINC	0.579	200.2 Da LogP 1.45 TPSA 52.6	✓ Ro5	✓ Clean	`CCOC(=O)/C(C)=C(/C)C(=O)OCC`

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.

PA0480

Target candidate with partial support; inspect missing evidence before prioritizing.

Strengths

Risks / watch

Missing evidence

Overview

Target profile

Selected Druggability evidence

Sequence

Functional Annotations

Gene Ontology (GO)

Sequence Features

3D Structure

Structural evidence

Pockets (FPOCKET)

Pockets (P2RANK)

Pockets (FPOCKET)

Ligand evidence