Protein target profile

VK055_0074

ABC transporter family protein

Genome: KpATCC43816 Gene: AIK78702.1 3D evidence: AlphaFold DB model + ColabFold model UniProt A0A0H3GUU3
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Length 250
Pocket druggability 0.414
Direct ligand evidence 0 62 total records
Functional annotation 0 EC 4 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 12 structural and 0 bioactivity records.

Risks to review

Human similarity Top human hit identity: 41.538%. This target also has a predicted binding pocket (FPocket 0.41) — check the ligand evidence before deprioritizing on off-target risk alone. Microbiome similarity 156 of 4744 screened genomes (3.3%) have a significant similarity hit. This target also has a predicted binding pocket (FPocket 0.41) — check the ligand evidence before deprioritizing on off-target risk alone. Best pocket may be a modeling artifact FPocket selected-pocket score 0.41, but this pocket's geometry is unusually large/diffuse compared to this protein's other predicted pockets — may reflect a low-confidence or disordered model region rather than a real cavity. Weak second pocket-predictor signal P2Rank predicted binding-site probability 0.18.

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 (%)
41.538 Lower values reduce human off-target concern.
Human E-value
1.32e-07
Gut microbiome similarity
3.3% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

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

Localization

Localization
CytoplasmicMembrane

Structure confidence

ColabFold pLDDT
86.4 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 0.414
Structure A0A0H3GUU3
Pocket Pocket 1
P2Rank 0.183
Structure A0A0H3GUU3
Pocket Pocket 1
ColabFold model
FPocket 0.166 · Pocket 5
P2Rank 0.227 · Pocket 1
Core conservation Conserved core gene
Roary core
CoreCruncher core
Gut microbiome 156 / 4744 genomes with a hit
Prevalence 3.3%

Cross-references

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

Sequence

UniProt A0A0H3GUU3

Sequence

Primary amino-acid sequence viewer.

MTNLVTLENVSVAFGQRRVLSDISLALTPGKILTLLGPNGAGKSTLVRVVLGLVAPTEGVIKRDARLRIGYVPQKLHLDATLPLTVSRFLRLRPGTRKDDILPALKRVQAGHLIDAPMQKLSGGETQRVLLARALLNRPQLLVLDEPTQGVDVNGQVALYDLINQLRHELDCAVLMVSHDLHLVMAKTDEVLCLNQHICCSGAPEVVSMHPEFISMFGPRGAEQLGIYRHHHNHRHDLQGRIVLRRGNSR

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

4 GO

Gene Ontology (GO)

4
  • 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.
  • GO:0010043 Any process that results in a change in state or activity of a cell or an organism (in terms of movement, secretion, enzyme production, gene expression, etc.) as a result of a zinc ion stimulus.
  • GO:0006829 The directed movement of zinc (Zn II) ions into, out of or within a cell, or between cells, by means of some agent such as a transporter or pore.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

13 records
Show feature table
Start End DB Term Name
5 220 ProSiteProfiles PS50893 ATP-binding cassette, ABC transporter-type domain profile.
5 220 InterPro IPR003439 ABC transporter-like, ATP-binding domain
20 149 Pfam PF00005 ABC transporter
20 149 InterPro IPR003439 ABC transporter-like, ATP-binding domain
4 212 SUPERFAMILY SSF52540 P-loop containing nucleoside triphosphate hydrolases
4 212 InterPro IPR027417 P-loop containing nucleoside triphosphate hydrolase
1 232 Gene3D G3DSA:3.40.50.300 -
1 232 InterPro IPR027417 P-loop containing nucleoside triphosphate hydrolase
29 199 SMART SM00382 AAA_5
29 199 InterPro IPR003593 AAA+ ATPase domain
7 202 CDD cd03235 ABC_Metallic_Cations
1 232 FunFam G3DSA:3.40.50.300:FF:000392 Zinc import ATP-binding protein ZnuC
2 232 PANTHER PTHR42734 METAL TRANSPORT SYSTEM ATP-BINDING PROTEIN TM_0124-RELATED

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 · FPocket

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

Site 1 FPocket #1
0.414
Likely same site as P2Rank 2 4.3 Å 13 shared residues 100% of smaller site
Unusual size
Show in viewer
Surrounding area

Binding pockets · P2Rank

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

Site 1 P2Rank #1
0.183
Show in viewer
Surrounding area
Site 2 P2Rank #2
0.121
Likely same site as FPocket 1 4.3 Å 13 shared residues 100% of smaller site
Show in viewer
Surrounding area
Site 3 P2Rank #3
0.011
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_A0A0H3GUU3
AlphaFold DB — — full sequence — Viewing
ColabFold VK055_0074
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.

62 records
Chemistry signal

Structural ligand evidence is available for this target.

Direct evidence 0 same-protein records
Transferred evidence 12 records from similar proteins
Structural ligands 12 0 loaded crystals
Measured bioactivity 0 direct and transferred ChEMBL records
Proposed compounds 50 similarity-based ZINC candidates
Best available ligand signal
AE3 PDB via homolog 134.2 Da · LogP 0.03 · TPSA 38.7 Open detail RCSB PDB
ANP PDB via homolog Detail RCSB PDB
AOV PDB via homolog Detail RCSB PDB
CZJ PDB via homolog Detail RCSB PDB
DCQ PDB via homolog Detail RCSB PDB

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
AE3 RCSB PDB
6MJP
O30650 134.2 Da LogP 0.03 TPSA 38.7 ✓ Ro5 ✓ Clean CCOCCOCCO
ANP RCSB PDB
6S8G
P0A9V4 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)…
AOV RCSB PDB
6MHZ
P0A9V1 544.2 Da LogP -3.05 TPSA 299.4 3 viol. ✓ Clean c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…
CZJ RCSB PDB
6B8B
P0A9V1 586.6 Da LogP 3.32 TPSA 179.8 1 viol. ✓ Clean Cc1c(ccc2c1OC(=O)C(=C2O)NC(=O)C34CC5CC(C3)CC(C5…
DCQ RCSB PDB
6S8N
P0A9V4 322.4 Da LogP 4.49 TPSA 52.6 ✓ Ro5 Alert CCCCCCCCCCC1=C(C(=O)C(=C(C1=O)OC)OC)C
JU7 RCSB PDB
6MJP
O30650 346.5 Da LogP 1.33 TPSA 99.4 ✓ Ro5 ✓ Clean C1CCC(CC1)CCCCCCO[C@H]2[C@@H]([C@H]([C@@H]([C@H…
L0W RCSB PDB
6S8N
P0A9V4 1814.4 Da LogP 21.50 TPSA 394.5 4 viol. ✓ Clean CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@…
LMD RCSB PDB
6S8G
P0A9V4 538.7 Da LogP 0.33 TPSA 178.5 3 viol. ✓ Clean CCCCCCCCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](…
LMN RCSB PDB
6S8N
P0A9V4 1005.2 Da LogP -1.68 TPSA 357.1 3 viol. ✓ Clean CCCCCCCCCCC(CCCCCCCCCC)(CO[C@@H]1[C@@H]([C@@H](…
LMT RCSB PDB
6MJP
O30650 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…
MA4 RCSB PDB
6MJP
O30650 508.6 Da LogP -0.84 TPSA 178.5 3 viol. ✓ Clean C1CCC(CC1)CCCCCCO[C@H]2[C@@H]([C@H]([C@@H]([C@H…
NOV RCSB PDB
6MIT
A0A0H3CR83 612.6 Da LogP 3.63 TPSA 200.0 2 viol. ✓ Clean Cc1c(ccc2c1OC(=O)C(=C2O)NC(=O)c3ccc(c(c3)CC=C(C…

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.