Protein target profile

KP13_04546

putative ABC transporter ATP-binding protein

Genome: KpKP13 Gene: AHE44421.1 3D evidence: AlphaFold DB model + ColabFold model UniProt A0A0H3GNU3
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Length 560
Pocket druggability 0.075
Direct ligand evidence 0 54 total records
Functional annotation 0 EC 2 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

Core gene across strains Marked as conserved by both pan-genome tools: Roary and CoreCruncher. Structure available AlphaFold DB model + ColabFold model Ligand evidence via structure/bioactivity 4 structural and 0 bioactivity records.

Risks to review

Human similarity Top human hit identity: 50%. Microbiome similarity 70 of 4744 screened genomes (1.5%) have a significant similarity hit. Weak predicted binding pocket FPocket selected-pocket score 0.07. Weak second pocket-predictor signal P2Rank predicted binding-site probability 0.43.

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
Hit
Human identity (%)
50.0 Lower values reduce human off-target concern.
Human E-value
1.36e-06
Gut microbiome similarity
1.5% 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
88.11 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 0.075
Structure A0A0H3GNU3
Pocket Pocket 32
P2Rank 0.431
Structure A0A0H3GNU3
Pocket Pocket 1
ColabFold model
FPocket 0.974 · Pocket 4
P2Rank 0.311 · Pocket 1
Core conservation Conserved core gene
Roary core
CoreCruncher core
Gut microbiome 70 / 4744 genomes with a hit
Prevalence 1.5%

Cross-references

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

Sequence

UniProt A0A0H3GNU3

Sequence

Primary amino-acid sequence viewer.

METAFGPLFNSLSFTLKKGDRIGLIGHNGCGKSTLLQVLDGTLAPTSGSVSLAGQCLMARVEQHLPEALHTQSLLQAVLAPLPADVREAQRWLAERLLAQMGFPPAVMEQQTATLSGGQHTRLLLARALIRQPDLLLLDEPGNHLDLPTLLWLESFLQTWQGSFVLVSHDNTLLDAVTNASWILRDQTLHCFALPCSAARQALQEQDESAALRHKAEQKEIDRVSASARRLATWGRVYDNEDLARKAKQMEKQVARLKDEQTELSVGPPWRLVLQGDALPADRLLEMDTLPVSPAPGQPSLFTTGVARLRSGDRVAIMGRNGGGKSSLLRLLWQQMNNASPLPGLRLHPRLHPGYYDQTLAQLPDEASLLEALTPFAPSADTRKRALIAAGFGWARHSQKVSTLSGGERSRLLFVGLSLARYSLLLLDEPTNHLDMEGKAALAQTLRDYPGGVLLVSHDRQLISESCNRFWLIDSAGLTEWHSLEEVYARLQAVAPAPDSRLALQSTPAGADDDEEALLARLIDLEQWLADDMARKPKHQKPSLQAQWQEEIARLLNQLT

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 GO

Gene Ontology (GO)

2
  • GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator.
  • GO:0016887 Catalysis of the reaction: ATP + H2O = ADP + H+ phosphate. ATP hydrolysis is used in some reactions as an energy source, for example to catalyze a reaction or drive transport against a concentration gradient.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

26 records
Show feature table
Start End DB Term Name
7 188 CDD cd03221 ABCF_EF-3
309 492 SUPERFAMILY SSF52540 P-loop containing nucleoside triphosphate hydrolases
309 492 InterPro IPR027417 P-loop containing nucleoside triphosphate hydrolase
240 263 Coils Coil Coil
3 225 Gene3D G3DSA:3.40.50.300 -
3 225 InterPro IPR027417 P-loop containing nucleoside triphosphate hydrolase
311 476 SMART SM00382 AAA_5
311 476 InterPro IPR003593 AAA+ ATPase domain
18 194 SMART SM00382 AAA_5
18 194 InterPro IPR003593 AAA+ ATPase domain
7 192 SUPERFAMILY SSF52540 P-loop containing nucleoside triphosphate hydrolases
7 192 InterPro IPR027417 P-loop containing nucleoside triphosphate hydrolase
292 491 Gene3D G3DSA:3.40.50.300 -
292 491 InterPro IPR027417 P-loop containing nucleoside triphosphate hydrolase
308 475 CDD cd03221 ABCF_EF-3
7 81 PANTHER PTHR19211 ATP-BINDING TRANSPORT PROTEIN-RELATED
1 211 ProSiteProfiles PS50893 ATP-binding cassette, ABC transporter-type domain profile.
1 211 InterPro IPR003439 ABC transporter-like, ATP-binding domain
10 142 Pfam PF00005 ABC transporter
10 142 InterPro IPR003439 ABC transporter-like, ATP-binding domain
404 418 ProSitePatterns PS00211 ABC transporters family signature.
404 418 InterPro IPR017871 ABC transporter-like, conserved site
285 500 ProSiteProfiles PS50893 ATP-binding cassette, ABC transporter-type domain profile.
285 500 InterPro IPR003439 ABC transporter-like, ATP-binding domain
309 432 Pfam PF00005 ABC transporter
309 432 InterPro IPR003439 ABC transporter-like, ATP-binding 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

Binding pockets · P2Rank

Probability: high ≥ 0.5 · medium 0.2–0.49 · low < 0.2

Site 1 P2Rank #1
0.431
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Surrounding area
Site 2 P2Rank #2
0.268
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Surrounding area
Site 3 P2Rank #3
0.202
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Surrounding area
Site 4 P2Rank #4
0.124
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Surrounding area
Site 5 P2Rank #5
0.121
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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_A0A0H3GNU3
AlphaFold DB — — full sequence — Viewing
ColabFold KP13_04546
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.

54 records
Chemistry signal

Structural ligand evidence is available for this target.

Direct evidence 0 same-protein records
Transferred evidence 4 records from similar proteins
Structural ligands 4 0 loaded crystals
Measured bioactivity 0 direct and transferred ChEMBL records
Proposed compounds 50 similarity-based ZINC candidates
Best available ligand signal
ACP PDB via homolog 505.2 Da · LogP -1.52 · TPSA 269.9 Open detail RCSB PDB
AGS PDB via homolog Detail RCSB PDB
ANP PDB via homolog Detail RCSB PDB
LMT PDB via homolog Detail RCSB PDB
ZINC100053689 ZINC proposed compound · Tanimoto 1.000 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
ACP RCSB PDB
5X40
O68106 505.2 Da LogP -1.52 TPSA 269.9 3 viol. ✓ Clean c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…
AGS RCSB PDB
6HRC
O86150 523.2 Da LogP -1.51 TPSA 262.1 3 viol. ✓ Clean c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…
ANP RCSB PDB
5D3M
Q1GBI9 506.2 Da LogP -2.06 TPSA 281.9 3 viol. ✓ Clean c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…
LMT RCSB PDB
6ZG3
Q1GBI9 510.6 Da LogP -0.45 TPSA 178.5 3 viol. ✓ Clean CCCCCCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1…

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.