Protein target profile

KP13_02303

putative propanediol utilization proteni

Genome: KpKP13 Gene: AHE42874.1 3D evidence: AlphaFold DB model + ColabFold model UniProt A0A0H3GSK9
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Length 184
Pocket druggability 0.076
Direct ligand evidence 0 16 total records
Functional annotation 0 EC 1 GO
Target summary

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

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. Structure available AlphaFold DB model + ColabFold model Ligand evidence via structure/bioactivity 1 structural and 0 bioactivity records.

Risks to review

Microbiome similarity 47 of 4744 screened genomes (1.0%) have a significant similarity hit. Mixed conservation Core/accessory calls are not fully concordant. Weak predicted binding pocket FPocket selected-pocket score 0.08.

Evidence gaps

No metabolic context No SBML/network-derived reaction evidence is loaded for this protein.
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
1.0% 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.

Localization

Localization
CytoplasmicMembrane

Structure confidence

ColabFold pLDDT
96.39 0-100 confidence; >70 supports local structural interpretation.

Binding-site evidence

AlphaFold DB / UniProt model

The selected pocket score is the FPocket value used for ranking after applying the curated structure priority. It estimates small-molecule pocket quality; it is not experimental binding evidence. The 3D viewer may show a different loaded structure, so visible pockets can differ.

FPocket 0.076
Structure A0A0H3GSK9
Pocket Pocket 2
P2Rank
Structure A0A0H3GSK9
Pocket No pockets
ColabFold model
FPocket 0.427 · Pocket 9
P2Rank 0.006 · Pocket 1
Core conservation Accessory gene
Roary core
CoreCruncher accessory
Gut microbiome 47 / 4744 genomes with a hit
Prevalence 1.0%

Cross-references

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

Sequence

UniProt A0A0H3GSK9

Sequence

Primary amino-acid sequence viewer.

MTQAIGILELTSIARGMELGDVMLKSANVQLLLCRTLCPGKFLLMLGGDVGAVQQAIAAGTARAGEMLVDSLVLANIHPSVLPAISGLNVVGQRQAAGIVETWSVAACISAADRAVKAANVTLVRVHMAFGIGGKCYMVVAGDIADVDNAVTVASDSAGEKGLLVHRAVIPRPHDALWQQLMEG

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 GO

Gene Ontology (GO)

1
  • GO:0031469 An organelle found in bacteria consisting of a proteinaceous coat containing metabolic enzymes whose purpose is the sequestration or concentration of metabolites and which has the appearance of a polygonal granule by electron microscopy.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

25 records
Show feature table
Start End DB Term Name
96 182 ProSiteProfiles PS51930 Bacterial microcompartment (BMC) domain profile.
96 182 InterPro IPR044872 CcmK/CsoS1, bacterial microcompartment domain
1 183 PIRSF PIRSF034834 PduT
1 183 InterPro IPR011238 Bacterial microcompartment shell protein PduT
1 79 Gene3D G3DSA:3.30.70.1710 -
1 79 InterPro IPR037233 CcmK-like superfamily
4 76 Pfam PF00936 BMC domain
4 76 InterPro IPR000249 Bacterial microcompartment domain
96 173 Pfam PF00936 BMC domain
96 173 InterPro IPR000249 Bacterial microcompartment domain
3 93 SUPERFAMILY SSF143414 CcmK-like
3 93 InterPro IPR037233 CcmK-like superfamily
96 173 CDD cd07054 BMC_PduT_repeat2
4 79 CDD cd07053 BMC_PduT_repeat1
95 181 SUPERFAMILY SSF143414 CcmK-like
95 181 InterPro IPR037233 CcmK-like superfamily
3 77 SMART SM00877 BMC_2
3 77 InterPro IPR000249 Bacterial microcompartment domain
95 173 SMART SM00877 BMC_2
95 173 InterPro IPR000249 Bacterial microcompartment domain
1 81 PANTHER PTHR33941 PROPANEDIOL UTILIZATION PROTEIN PDUA
80 184 Gene3D G3DSA:3.30.70.1710 -
80 184 InterPro IPR037233 CcmK-like superfamily
4 86 ProSiteProfiles PS51930 Bacterial microcompartment (BMC) domain profile.
4 86 InterPro IPR044872 CcmK/CsoS1, bacterial microcompartment domain

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
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_A0A0H3GSK9
AlphaFold DB — — full sequence — Viewing
ColabFold KP13_02303
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.

16 records
Chemistry signal

Structural ligand evidence is available for this target.

Direct evidence 0 same-protein records
Transferred evidence 1 records from similar proteins
Structural ligands 1 0 loaded crystals
Measured bioactivity 0 direct and transferred ChEMBL records
Proposed compounds 15 similarity-based ZINC candidates
Best available ligand signal
TAR PDB via homolog 150.1 Da · LogP -2.12 · TPSA 115.1 Open detail RCSB PDB
ZINC12359024 ZINC proposed compound · Tanimoto 0.692 Detail ZINC
ZINC13533920 ZINC proposed compound · Tanimoto 0.692 Detail ZINC
ZINC1532740 ZINC proposed compound · Tanimoto 0.692 Detail ZINC
ZINC1549593 ZINC proposed compound · Tanimoto 0.692 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
TAR RCSB PDB
4QIF
P0A1C7 150.1 Da LogP -2.12 TPSA 115.1 ✓ Ro5 ✓ Clean [C@H]([C@@H](C(=O)O)O)(C(=O)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.