Protein profile

VK055_0961

3-oxoadipate enol-lactonase

Genome: KpATCC43816

Gene: pcaD AIK79584.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GPC8
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Amino acids 254
Annotations 2
Features 15
PDB binders 8
Druggability 0.536

Overview

Basic information about this protein and its source genome.

Accession
VK055_0961
Assembly
Klebsiella pneumoniae subsp. pneumoniae strain ATCC 43816 KPPR1, complete genome
Gene
pcaD AIK79584.1
Status
annotated
Amino acids
254
Structure source
AlphaFold + ColabFold
GO
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. GO:0047570 Catalysis of the reaction: 3-oxoadipate enol-lactone + H2O = 3-oxoadipate.

Target profile

Computed evidence for target prioritization.

Human off-target
hit
Human identity (%)
29.412
Human E-value
4.84e-07
Gut microbiome off-target
hit
Essential (DEG)
N
DEG identity (%)
26.772
Localization
Cytoplasmic
ColabFold pLDDT
96.44

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 0.544 · Pocket 7
P2Rank 0.706 · 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)

2
  • 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.
  • GO:0047570 Catalysis of the reaction: 3-oxoadipate enol-lactone + H2O = 3-oxoadipate.

Sequence Features

Domain/signature hits from InterPro and related databases.

15 records
Show feature table
Start End DB Term Name
3 249 NCBIfam TIGR02427 3-oxoadipate enol-lactonase
3 249 InterPro IPR026968 3-oxoadipate enol-lactonase 1/2
39 54 PRINTS PR00111 Alpha/beta hydrolase fold signature
39 54 InterPro IPR000073 Alpha/beta hydrolase fold-1
82 95 PRINTS PR00111 Alpha/beta hydrolase fold signature
82 95 InterPro IPR000073 Alpha/beta hydrolase fold-1
195 209 PRINTS PR00111 Alpha/beta hydrolase fold signature
195 209 InterPro IPR000073 Alpha/beta hydrolase fold-1
8 252 PANTHER PTHR43798 MONOACYLGLYCEROL LIPASE
29 222 Pfam PF12146 Serine aminopeptidase, S33
29 222 InterPro IPR022742 Serine aminopeptidase, S33
1 249 Gene3D G3DSA:3.40.50.1820 alpha/beta hydrolase
1 249 InterPro IPR029058 Alpha/Beta hydrolase fold
3 249 SUPERFAMILY SSF53474 alpha/beta-Hydrolases
3 249 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.

3D visualization script Full viewer

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 VK055_0961
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

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

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.

Show only:
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…

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.