Protein target profile

VK055_3613

flavo, HI0933 family protein

Genome: KpATCC43816 Gene: AIK82168.1 3D evidence: AlphaFold DB model + ColabFold model UniProt A0A0H3GUF0
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Length 397
Pocket druggability 0.999
Direct ligand evidence 0 19 total records
Functional annotation 0 EC 0 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. Core gene across strains Marked as conserved by both pan-genome tools: Roary and CoreCruncher. Second pocket predictor agrees P2Rank predicted binding-site probability 0.95. Structure available AlphaFold DB model + ColabFold model Review the complete evidence below

Risks to review

Microbiome similarity 172 of 4744 screened genomes (3.6%) have a significant similarity hit. This target also has a predicted binding pocket (FPocket 1.00) — check the ligand evidence before deprioritizing on off-target risk alone. Best pocket may be a modeling artifact FPocket selected-pocket score 1.00, 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.

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
3.6% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG)
Y
DEG identity (%)
59.137 Higher values support similarity to known essential genes.
DEG E-value
2.31e-168 Smaller values mean stronger essential-gene similarity.

Localization

Localization
Unknown

Structure confidence

ColabFold pLDDT
97.25 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 0.999
Structure A0A0H3GUF0
Pocket Pocket 1
P2Rank 0.95
Structure A0A0H3GUF0
Pocket Pocket 1
ColabFold model
FPocket 0.989 · Pocket 16
P2Rank 0.964 · Pocket 1
Core conservation Conserved core gene
Roary core
CoreCruncher core
Gut microbiome 172 / 4744 genomes with a hit
Prevalence 3.6%

Cross-references

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

Sequence

UniProt A0A0H3GUF0

Sequence

Primary amino-acid sequence viewer.

MERFDAIVVGAGAAGMFCAAQAGQLGCRVLLLDNGKKPGRKILMSGGGRCNFTNMYVEPAAYLSQNPHFCKSALARYTQWDFIELVGKYGIAWHEKTLGQLFCDDSAEQIVNLLLAECEKGGVQIRLRSEILSVERDEQGYRLQVNGETLTAKKLVIASGGLSMPGLGASPFGYKVAEQFGLKVLPTRAGLVPFTLHKPLLEQLQVLSGVSVPSTITAENGTLFRENLLFTHRGLSGPAVLQISSYWQPGEFVTVNLLPDCDLDDFLNEQRSAHPNQSLKNTLAMQLPKRLVECLQQLGQIPDVTLKQLNVRDQQTLVETLTAWRVQPNGTEGYRTAEVTLGGVDTNELSSRTMEARKAPGLYFIGEVMDVTGWLGGYNFQWAWSSAWACAQALVEG

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

No GO or EC annotations are currently loaded for this protein.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

21 records
Show feature table
Start End DB Term Name
262 322 Gene3D G3DSA:1.10.8.260 -
262 322 InterPro IPR023166 HI0933-like insert domain superfamily
7 389 Gene3D G3DSA:3.50.50.60 -
7 389 InterPro IPR036188 FAD/NAD(P)-binding domain superfamily
1 5 Phobius SIGNAL_PEPTIDE_N_REGION N-terminal region of a signal peptide.
7 392 NCBIfam TIGR00275 aminoacetone oxidase family FAD-binding enzyme
7 392 InterPro IPR004792 3-Dehydro-bile acid delta(4,6)-reductase-like
190 338 SUPERFAMILY SSF160996 HI0933 insert domain-like
1 22 Phobius SIGNAL_PEPTIDE Signal peptide region
188 339 Gene3D G3DSA:2.40.30.10 Translation factors
6 17 Phobius SIGNAL_PEPTIDE_H_REGION Hydrophobic region of a signal peptide.
18 22 Phobius SIGNAL_PEPTIDE_C_REGION C-terminal region of a signal peptide.
23 397 Phobius NON_CYTOPLASMIC_DOMAIN Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
5 392 Pfam PF03486 HI0933-like protein
1 395 SUPERFAMILY SSF51905 FAD/NAD(P)-binding domain
1 395 InterPro IPR036188 FAD/NAD(P)-binding domain superfamily
155 164 PRINTS PR00411 Pyridine nucleotide disulphide reductase class-I signature
362 369 PRINTS PR00411 Pyridine nucleotide disulphide reductase class-I signature
5 27 PRINTS PR00411 Pyridine nucleotide disulphide reductase class-I signature
4 394 PANTHER PTHR42887 OS12G0638800 PROTEIN
4 394 InterPro IPR004792 3-Dehydro-bile acid delta(4,6)-reductase-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 · FPocket

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

Site 1 FPocket #1
0.999
Likely same site as P2Rank 1 1.8 Å 41 shared residues 93% of smaller site
Unusual size
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Surrounding area

Binding pockets · P2Rank

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

Site 1 P2Rank #1
0.95
Likely same site as FPocket 1 1.8 Å 41 shared residues 93% of smaller site
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Surrounding area
Site 2 P2Rank #2
0.191
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Surrounding area
Site 3 P2Rank #3
0.075
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Surrounding area
Site 4 P2Rank #4
0.02
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Surrounding area
Site 5 P2Rank #5
0.007
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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_A0A0H3GUF0
AlphaFold DB — — full sequence — Viewing
ColabFold VK055_3613
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.

19 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 17 similarity-based ZINC candidates
Best available ligand signal
FDA PDB via homolog 787.6 Da · LogP -1.75 · TPSA 363.3 Open detail RCSB PDB
MEU PDB via homolog Detail RCSB PDB
ZINC12360002 ZINC proposed compound · Tanimoto 0.522 Detail ZINC
ZINC12360703 ZINC proposed compound · Tanimoto 0.522 Detail ZINC
ZINC12503599 ZINC proposed compound · Tanimoto 0.522 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
FDA RCSB PDB
3V76
Q92RY0 787.6 Da LogP -1.75 TPSA 363.3 3 viol. ✓ Clean Cc1cc2c(cc1C)N(C3=C(N2)C(=O)NC(=O)N3)C[C@@H]([C…
MEU RCSB PDB
4CNK
B1PUC6 89.1 Da LogP -0.88 TPSA 52.3 ✓ Ro5 ✓ Clean COC(=O)CN

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.