Protein profile

KP13_25192

3-oxoadipate enol-lactonase 2

Genome: KpKP13

Gene: ANJ86611.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GPC8

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Amino acids 267

Annotations 2

Features 15

PDB binders 8

Druggability 0.536

Overview

Basic information about this protein and its source genome.

Accession: KP13_25192
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: ANJ86611.1
Status: annotated
Amino acids: 267
Structure source: AlphaFold + ColabFold

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 (%): 29.412
Human E-value: 8.02e-07
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 93.94

Selected Druggability evidence

AlphaFold / UniProt model

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 0.536

Structure A0A0H3GPC8

Pocket Pocket 5

P2Rank 0.699

Structure A0A0H3GPC8

Pocket Pocket 1

ColabFold model

FPocket 0.56 · Pocket 1

P2Rank 0.785 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 35 / 4744 genomes with a hit

Normalized 0.007

Sequence

Primary amino-acid sequence viewer.

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.

15 records

Show feature table

Start	End	DB	Term	Name
20	265	PANTHER	PTHR43798	MONOACYLGLYCEROL LIPASE
16	262	NCBIfam	TIGR02427	3-oxoadipate enol-lactonase
16	262	InterPro	IPR026968	3-oxoadipate enol-lactonase 1/2
6	262	Gene3D	G3DSA:3.40.50.1820	alpha/beta hydrolase
6	262	InterPro	IPR029058	Alpha/Beta hydrolase fold
42	235	Pfam	PF12146	Serine aminopeptidase, S33
42	235	InterPro	IPR022742	Serine aminopeptidase, S33
208	222	PRINTS	PR00111	Alpha/beta hydrolase fold signature
208	222	InterPro	IPR000073	Alpha/beta hydrolase fold-1
52	67	PRINTS	PR00111	Alpha/beta hydrolase fold signature
52	67	InterPro	IPR000073	Alpha/beta hydrolase fold-1
95	108	PRINTS	PR00111	Alpha/beta hydrolase fold signature
95	108	InterPro	IPR000073	Alpha/beta hydrolase fold-1
15	262	SUPERFAMILY	SSF53474	alpha/beta-Hydrolases
15	262	InterPro	IPR029058	Alpha/Beta hydrolase fold

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 + 2

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

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold AF_A0A0H3GPC8	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_25192	ColabFold	—	—	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
5				0.536
2				0.075
1				0.003
3				0.0

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				16.36	0.699

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				0.56
6				0.092
2				0.005
5				0.0

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				19.9	0.785

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.

58 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
BEZ	5DNU	A0A0M3PN85	122.1 Da LogP 1.38 TPSA 37.3	✓ Ro5	✓ Clean	`c1ccc(cc1)C(=O)O`
EGC	5Z95	A0A0M3PNA2	602.8 Da LogP 3.90 TPSA 103.3	1 viol.	✓ Clean	`CC(C)(C)CC(C)(C)c1ccc(cc1)OCCOCCOCCOCCOCCOCCOCC…`
FP6	7C8L	A0A0M3PNA2	99.1 Da LogP 0.24 TPSA 20.3	✓ Ro5	✓ Clean	`C1CCN(C1)C=O`
KKN	5DNU	A0A0M3PN85	150.1 Da LogP 1.65 TPSA 43.4	✓ Ro5	✓ Clean	`CC1=C2C=COC=C2OC1=O`
MLT	4UHE	A0A0M3KKY6	134.1 Da LogP -1.09 TPSA 94.8	✓ Ro5	✓ Clean	`C([C@H](C(=O)O)O)C(=O)O`
PE3	5CBK	A0A0M5I297	634.8 Da LogP -0.81 TPSA 160.5	2 viol.	✓ Clean	`C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)O`
SHF	2XUA	Q13KT2	116.1 Da LogP 0.44 TPSA 54.4	✓ Ro5	✓ Clean	`CC(=O)CCC(=O)O`
TZU	8DVC	A0A0M5I297	300.3 Da LogP 1.92 TPSA 61.8	✓ Ro5	✓ Clean	`CC1=C[C@@H](OC1=O)OC[C@H]2[C@H]3Cc4ccccc4[C@H]3…`

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
ZINC2030966	1.000	294.4 Da LogP 3.79 TPSA 38.7	✓ Ro5	✓ Clean	`CC(C)(C)CC(C)(C)c1ccc(OCCOCCO)cc1`
ZINC3269660	0.824	254.2 Da LogP 2.45 TPSA 71.4	✓ Ro5	Alert	`O=C(O)c1ccc(C(=O)C(=O)c2ccccc2)cc1`
ZINC1532311	0.818	250.4 Da LogP 3.77 TPSA 29.5	✓ Ro5	✓ Clean	`CC(C)(C)CC(C)(C)c1ccc(OCCO)cc1`
ZINC2504355	0.778	226.2 Da LogP 2.62 TPSA 54.4	✓ Ro5	✓ Clean	`O=C(O)c1ccc(C(=O)c2ccccc2)cc1`
ZINC35650209	0.722	278.4 Da LogP 4.55 TPSA 29.5	✓ Ro5	✓ Clean	`CC(C)(C)CC(C)(C)c1ccc(OCCCCO)cc1`
ZINC1592053	0.692	321.5 Da LogP 4.36 TPSA 21.7	✓ Ro5	✓ Clean	`CN(C)CCOCCOc1ccc(C(C)(C)CC(C)(C)C)cc1`
ZINC115086873	0.688	209.2 Da LogP -1.08 TPSA 83.2	✓ Ro5	✓ Clean	`NOCCOCCOCCOCCO`
ZINC137432264	0.688	457.6 Da LogP -0.91 TPSA 129.3	1 viol.	✓ Clean	`NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC146143823	0.688	237.3 Da LogP -1.00 TPSA 83.2	✓ Ro5	✓ Clean	`NCCOCCOCCOCCOCCO`
ZINC1542984442	0.688	413.5 Da LogP -0.93 TPSA 120.1	✓ Ro5	✓ Clean	`NCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC1565503710	0.688	254.3 Da LogP -0.03 TPSA 57.2	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCS`
ZINC1672966	0.688	210.2 Da LogP 2.75 TPSA 34.1	✓ Ro5	Alert	`O=C(C(=O)c1ccccc1)c1ccccc1`
ZINC1857792028	0.688	430.6 Da LogP 0.04 TPSA 94.1	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCS`
ZINC1857792057	0.688	474.6 Da LogP 0.06 TPSA 103.3	1 viol.	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCS`
ZINC230494776	0.688	325.4 Da LogP -0.96 TPSA 101.6	✓ Ro5	✓ Clean	`NCCOCCOCCOCCOCCOCCOCCO`
ZINC38917157	0.688	210.3 Da LogP -0.04 TPSA 47.9	✓ Ro5	✓ Clean	`OCCOCCOCCOCCS`
ZINC77271182	0.688	281.3 Da LogP -0.98 TPSA 92.4	✓ Ro5	✓ Clean	`NCCOCCOCCOCCOCCOCCO`
ZINC83253921	0.688	369.5 Da LogP -0.95 TPSA 110.9	✓ Ro5	✓ Clean	`NCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC90741446	0.688	386.5 Da LogP 0.02 TPSA 84.8	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCS`
ZINC90741447	0.688	298.4 Da LogP -0.01 TPSA 66.4	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCS`
ZINC34057267	0.684	274.3 Da LogP 4.72 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccc(-c3ccccc3)cc2)cc1`
ZINC167273021	0.675	308.4 Da LogP 3.88 TPSA 55.8	✓ Ro5	✓ Clean	`CC(C)(C)CC(C)(C)c1ccc(OCCOCC(=O)O)cc1`
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`
ZINC4353076	0.651	352.5 Da LogP 4.42 TPSA 68.3	✓ Ro5	✓ Clean	`CC(C)(C)CC(C)(C)c1ccc(OCCOCCSC(=N)N)cc1`
ZINC114185151	0.647	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`
ZINC144169243	0.647	281.3 Da LogP -1.37 TPSA 89.4	✓ Ro5	✓ Clean	`OCCOCCOCCNCCOCCOCCO`
ZINC1590838	0.647	342.4 Da LogP 3.82 TPSA 68.3	✓ Ro5	Alert	`O=C(C(=O)c1ccc(C(=O)C(=O)c2ccccc2)cc1)c1ccccc1`
ZINC16133932	0.647	474.5 Da LogP 4.88 TPSA 102.4	✓ Ro5	Alert	`O=C(C(=O)c1ccc(C(=O)C(=O)c2ccc(C(=O)C(=O)c3cccc…`
ZINC205758716	0.647	457.6 Da LogP -1.31 TPSA 126.3	1 viol.	✓ Clean	`OCCOCCOCCOCCOCCNCCOCCOCCOCCOCCO`
ZINC575441396	0.647	369.5 Da LogP -1.34 TPSA 107.9	✓ Ro5	✓ Clean	`OCCOCCOCCOCCNCCOCCOCCOCCO`
ZINC14619253	0.632	214.3 Da LogP 3.17 TPSA 54.4	✓ Ro5	✓ Clean	`CC(=O)CCCCCCCCCC(=O)O`
ZINC1841307	0.632	228.3 Da LogP 3.56 TPSA 54.4	✓ Ro5	✓ Clean	`CC(=O)CCCCCCCCCCC(=O)O`
ZINC1845839	0.632	200.3 Da LogP 2.78 TPSA 54.4	✓ Ro5	✓ Clean	`CC(=O)CCCCCCCCC(=O)O`
ZINC33822328	0.632	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CC(=O)CCCCCCCCCCCCCC(=O)O`
ZINC5855130	0.632	242.4 Da LogP 3.95 TPSA 54.4	✓ Ro5	✓ Clean	`CC(=O)CCCCCCCCCCCC(=O)O`
ZINC226069334	0.628	366.6 Da LogP 3.86 TPSA 38.7	✓ Ro5	✓ Clean	`CC(C)(C)CC(C)(C)c1ccc(OCCOC[C@@H](O)C[N+](C)(C)…`
ZINC226069348	0.628	366.6 Da LogP 3.86 TPSA 38.7	✓ Ro5	✓ Clean	`CC(C)(C)CC(C)(C)c1ccc(OCCOC[C@H](O)C[N+](C)(C)C…`
ZINC3844447	0.625	286.3 Da LogP 0.46 TPSA 77.4	✓ Ro5	✓ Clean	`OCCOCCOc1ccc(OCCOCCO)cc1`
ZINC1070912	0.611	286.3 Da LogP 4.15 TPSA 34.1	✓ Ro5	✓ Clean	`O=C(c1ccccc1)c1ccc(C(=O)c2ccccc2)cc1`
ZINC134079	0.611	242.2 Da LogP 2.75 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccc(C(=O)O)cc2)cc1`
ZINC1640789	0.611	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	0.611	270.2 Da LogP 2.31 TPSA 91.7	✓ Ro5	✓ Clean	`O=C(O)c1ccc(C(=O)c2ccc(C(=O)O)cc2)cc1`
ZINC3147211	0.611	318.3 Da LogP 4.42 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccc(-c3ccc(C(=O)O)cc3)cc2)cc1`
ZINC1688152	0.609	380.5 Da LogP 3.96 TPSA 55.8	✓ Ro5	✓ Clean	`CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)CC(=O)O)c…`
ZINC90741418	0.606	242.3 Da LogP 0.45 TPSA 68.2	✓ Ro5	✓ Clean	`OCCOCCOc1ccc(OCCO)cc1`
ZINC167715346	0.600	266.3 Da LogP -0.18 TPSA 77.4	✓ Ro5	✓ Clean	`OCCCOCCOCCOCCOCCCO`
ZINC2539781	0.600	382.1 Da LogP 4.24 TPSA 34.1	✓ Ro5	✓ Clean	`O=C(c1ccccc1)C(Br)(Br)C(=O)c1ccccc1`
ZINC34160867	0.600	222.3 Da LogP -0.20 TPSA 68.2	✓ Ro5	✓ Clean	`OCCCOCCOCCOCCCO`

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.