KpATCC43816 Protein target profile

aromatic-ring-opening dioxygenase LigAB, LigA subunit

Accession: VK055_3415

Gene: AIK81971.1 3D evidence: AlphaFold DB model + ColabFold model Metabolism Not in network UniProt A0A0H3H4Q3
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Length 420
Pocket druggability (P2Rank · AlphaFold DB model) 0.709
Direct ligand evidence 0 52 total records
Functional annotation 0 EC 4 GO
Target summary

Promising target candidate with multiple supporting evidence streams.

Automated synthesis of the evidence currently loaded. Review the underlying records before prioritizing this protein.

Main supporting evidence

No similar human protein detected The current BLAST sequence screen did not find a significant human match, lowering apparent off-target risk. Moderate predicted binding pocket FPocket selected-pocket score 0.49. This supports review but is not experimental validation. Second pocket predictor agrees P2Rank predicted binding-site probability 0.71. Structure available AlphaFold DB model + ColabFold model Review the complete evidence below

Risks to review

Microbiome similarity 14 of 4744 screened genomes (0.3%) have a significant similarity hit. This target also has a predicted binding pocket (P2Rank 0.71) — check the ligand evidence before deprioritizing on off-target risk alone. Mixed conservation Core/accessory calls are not fully concordant.

Evidence coverage

Core evidence streams are available for this target.
Terms and data sources used on this page

PDB: experimentally determined structures from the Protein Data Bank. These are the strongest structural evidence, but may cover only part of the protein.

AlphaFold DB model: a precomputed predicted structure downloaded from AlphaFold Database/UniProt, not an experiment performed here.

ColabFold model: a predicted structure generated for this workspace; interpret it with coverage and confidence.

pLDDT: confidence score for predicted structures. High values support local geometry; low values mean the region should not drive pocket interpretation.

FPocket / P2Rank: software tools that predict possible ligand-binding pockets on a 3D structure. They are useful screening signals, not experimental validation.

Druggability: a pocket-based estimate of whether a small molecule could bind productively. It does not mean a drug already exists.

PDB ligand: a compound observed in an experimental structure. Direct same-protein records are stronger than homolog-transferred records.

ChEMBL: a public database of measured compound bioactivity. Direct entries are stronger than entries transferred from similar proteins.

ZINC: a purchasable-compound database. Here it marks proposed candidates from chemical similarity, not measured binders.

LigQ / LigQ_2: an internal Target pipeline step that gathers PDB, ChEMBL, and ZINC ligand evidence for each protein.

Off-target: sequence similarity to proteins we prefer not to hit, such as human proteins or beneficial gut microbiome proteins.

DEG: Database of Essential Genes. A match suggests the protein resembles genes known to be essential in other organisms.

Roary / CoreCruncher: pan-genome tools used to decide whether a gene is core across analyzed strains or accessory/strain-specific.

EC / GO: functional annotations: EC describes enzyme reactions; GO describes biological process, molecular function, or cellular component.

KEGG pathway: a curated metabolic route label used here to group reactions imported from the metabolic model.

Chokepoint: a metabolic reaction that is the only producer or consumer of a metabolite in the imported model.

Prioritization evidence

Selectivity, essentiality, structural confidence, conservation, and predicted binding-site evidence.

Off-target risk

Human off-target
No hit
Gut microbiome similarity
0.3% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG)
N
DEG identity (%)
0.0 Higher values support similarity to known essential genes.

Structure confidence

ColabFold pLDDT
96.81 0-100 confidence; >70 supports local structural interpretation.

Binding-site evidence

AlphaFold DB / UniProt model

P2Rank's binding-site probability is the primary druggability signal shown across the app; FPocket's druggability score is shown alongside it for comparison. Both estimate small-molecule pocket quality after applying the curated structure priority — neither is experimental binding evidence. The 3D viewer may show a different loaded structure, so visible pockets can differ.

Druggability (P2Rank) 0.709
Structure A0A0H3H4Q3
Pocket Pocket 1
Druggability (FPocket) 0.488
Structure A0A0H3H4Q3
Pocket Pocket 4
ColabFold model
P2Rank 0.693 · Pocket 1
FPocket 0.269 · Pocket 1
Core conservation Accessory gene
Roary accessory
CoreCruncher accessory
Gut microbiome 14 / 4744 genomes with a hit
Prevalence 0.3%

Metabolic context

Reactions catalyzed, pathway membership, and centrality in the genome-scale metabolic network.

This protein is not associated with the imported metabolic network for this genome.

Browse the genome's metabolic network

Imported from KpATCC43816.sbml · 2026-07-09

Sequence

Primary amino-acid sequence viewer.

MANILGGIAVSHTPTIGFAVDHHKQQDPAWAPIFQSFEPLQRWLEEKKPDALVYIFNDHVTAFFFDHYSTFTLGIDSQYDVADEGGGPRCLPPVQGNAALSRHIGASLMADEFDMSFFMDKKLDHGLFSPLSALLPWDEAQGWPTAVIPLQIGVLQFPVPSARRCYKLGQALRRAIESFPEDINVAIVATGGLSHQVHGERCGFNNPDWDAQFVDMLVNDPEKLTEMTLGEYAELGGMEGSEVIMWLVMRGALSANVTETWRDYYLPSMTGIATLILENNARLPPVDTLTRHRQHMAQQLAGVEKLPGTYPFTHERSLNGLRLNRFLHRLIEPAWRERFLQSPQSLYAEAGLSEEEQQLLNARDWRGLIQYGASFFLLEKMGAVVGVSNLHIYAAMRGQTLEAFQQTRNQQVTYSVAGKR

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

4 GO

Subcellular localization

Localization
Unknown

Gene Ontology (GO)

4
  • GO:0008198 Binding to a ferrous iron ion, Fe(II).
  • GO:0006725 OBSOLETE. The chemical reactions and pathways involving aromatic compounds, any organic compound characterized by one or more planar rings, each of which contains conjugated double bonds and delocalized pi electrons, as carried out by individual cells.
  • GO:0016491 Catalysis of an oxidation-reduction (redox) reaction, a reversible chemical reaction in which the oxidation state of an atom or atoms within a molecule is altered. One substrate acts as a hydrogen or electron donor and becomes oxidized, while the other acts as hydrogen or electron acceptor and becomes reduced.
  • GO:0016702 Catalysis of an oxidation-reduction (redox) reaction in which hydrogen or electrons are transferred from one donor, and two oxygen atoms is incorporated into a donor.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

14 records
Show feature table
Start End DB Term Name
8 270 Pfam PF02900 Catalytic LigB subunit of aromatic ring-opening dioxygenase
8 270 InterPro IPR004183 Extradiol ring-cleavage dioxygenase, class III enzyme, subunit B
323 409 Pfam PF07746 Aromatic-ring-opening dioxygenase LigAB, LigA subunit
323 409 InterPro IPR011986 Extradiol ring-cleavage dioxygenase LigAB, LigA subunit
308 420 Gene3D G3DSA:1.10.700.10 Dioxygenase LigAB, LigA subunit
308 420 InterPro IPR036622 Dioxygenase LigAB, LigA subunit superfamily
294 419 SUPERFAMILY SSF48076 LigA subunit of an aromatic-ring-opening dioxygenase LigAB
294 419 InterPro IPR036622 Dioxygenase LigAB, LigA subunit superfamily
3 307 Gene3D G3DSA:3.40.830.10 -
316 409 CDD cd07923 Gallate_dioxygenase_C
316 409 InterPro IPR034940 Gallate dioxygenase, C-terminal
1 279 CDD cd07950 Gallate_Doxase_N
1 279 InterPro IPR034939 Gallate dioxygenase, N-terminal
2 296 SUPERFAMILY SSF53213 LigB-like

3D structure

Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; AlphaFold DB and ColabFold models typically cover the full protein but remain computational predictions.

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Pocket score High Medium Low
How colors and pocket overlays are used
Uniform protein color marks the displayed model as a single molecular object.
Experimental PDB structures may be colored by chain to distinguish subunits or copies present in the file.
Pocket colors and alpha spheres are evidence overlays for predicted binding cavities; they are not alternative protein chains.
'Alpha spheres' is FPocket's own cavity-shape geometry, imported when available and aligned with the loaded structure.
'Pocket atoms'/'Predicted site atoms' show the pocket's residue atoms instead: P2Rank reports residues rather than alpha spheres, and FPocket falls back to this when alpha-sphere geometry is unavailable or doesn't align.
'No pocket geometry' means neither alpha spheres nor residue-position data could be found for that pocket; the layer just highlights the same residues as 'Nearby residues'.
Pocket details Inspect a specific pocket, or open the full viewer

Binding pockets · P2Rank

Druggability (P2Rank): high ≥ 0.5 · medium 0.2–0.49 · low < 0.2

Pocket 1 P2Rank #1
0.709
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Surrounding area
Pocket 2 P2Rank #2
0.05
Show in viewer
Surrounding area
Pocket 3 P2Rank #3
0.03
Show in viewer
Surrounding area

Binding pockets · FPocket

Druggability (FPocket): high ≥ 0.7 · medium 0.4–0.69 · low < 0.4

Pocket 1 FPocket #4
0.488
Show in viewer
Surrounding area
Pocket 2 FPocket #1
0.413 Unusual size
Show in viewer
Surrounding area
All structural evidence 0 experimental · 2 predicted

Structural evidence

0 + 2

Experimental PDB entries plus predicted AlphaFold DB or ColabFold models. Click Switch to display a different loaded structure in the viewer.

Entry Method Resolution Chain Coverage Links Status
AlphaFold DB AF_A0A0H3H4Q3
AlphaFold DB — — full sequence — Viewing
ColabFold VK055_3415
ColabFold — — full sequence — Loaded

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.

52 records
Chemistry signal

Structural ligand evidence is available for this target.

Direct evidence 0 same-protein records
Transferred evidence 2 records from similar proteins
Structural ligands 2 0 loaded crystals
Measured bioactivity 0 direct and transferred ChEMBL records
Proposed compounds 50 similarity-based ZINC candidates
Best available ligand signal
DHB PDB via homolog 154.1 Da · LogP 0.80 · TPSA 77.8 Open detail RCSB PDB
GDE PDB via homolog Detail RCSB PDB
ZINC148781474 ZINC proposed compound · Tanimoto 0.727 Detail ZINC
ZINC1675321 ZINC proposed compound · Tanimoto 0.714 Detail ZINC
ZINC400170 ZINC proposed compound · Tanimoto 0.696 Detail ZINC

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
DHB RCSB PDB
1B4U
P22635 154.1 Da LogP 0.80 TPSA 77.8 ✓ Ro5 Alert c1cc(c(cc1C(=O)O)O)O
GDE RCSB PDB
3WR9
Q5NTE5 170.1 Da LogP 0.50 TPSA 98.0 ✓ Ro5 Alert c1c(cc(c(c1O)O)O)C(=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.

Cross-references

External database identifiers for this protein, its structures, ligands, and metabolic reactions.

Sequence

UniProt A0A0H3H4Q3