Protein target profile

VK055_2682

glutathione transferase fosA

Genome: KpATCC43816 Gene: AIK81276.1 fosA 3D evidence: Experimental + ColabFold model Metabolism 2 reactions UniProt A0A0H3GM04|W8UNW6

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Length 139

Pocket druggability 0.53

Metabolic reactions 2

Chokepoint Yes

Direct ligand evidence 0 26 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

Metabolic bottleneck Catalyzes a reaction that is the only producer or consumer of a metabolite in the imported metabolic model. Experimental structure available At least one PDB experimental structure is loaded, not just a predicted model - stronger structural coverage than AlphaFold/ColabFold alone. 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 0.53. This supports review but is not experimental validation. Review the complete evidence below

Risks to review

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: 1.2% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): N
DEG identity (%): 29.008 Higher values support similarity to known essential genes.

Localization

Localization: Cytoplasmic

Structure confidence

ColabFold pLDDT: 97.34 0-100 confidence; >70 supports local structural interpretation.

Binding-site evidence

PDB experimental structure

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 0.53

Structure 5V3D

Pocket Pocket 1

P2Rank 0.335

Structure 6C3U

Pocket Pocket 1

ColabFold model

FPocket 0.503 · Pocket 1

P2Rank 0.154 · Pocket 1

Core conservation Accessory gene

Roary core

CoreCruncher accessory

Gut microbiome 56 / 4744 genomes with a hit

Prevalence 1.2%

Cross-references

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

Metabolic context

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

Explore metabolic network

Attractive metabolic target: catalyzes a producing chokepoint reaction, no human homolog detected.

Relative network centrality 0.0% more central than 0.0% of genes in this genome

Chokepoint Chokepoint gene

Imported from KpATCC43816.sbml · 2026-07-09

Sequence

Primary amino-acid sequence viewer.

MLSGLNHLTLAVSQLAPSVAFYQQLLGMTLHARWDSGAYLSCGDLWLCLSLDPQRRVTPPEESDYTHYAFSISEADFASFAARLEAAGVAIWKLNRSEGASHYFLDPDGHKLELHVGSLAQRLAACREQPYKGMVFFDQ

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.

10 records

Show feature table

Start	End	DB	Term	Name
1	139	Gene3D	G3DSA:3.10.180.10	-
1	139	InterPro	IPR029068	Glyoxalase/Bleomycin resistance protein/Dihydroxybiphenyl dioxygenase
4	114	Pfam	PF00903	Glyoxalase/Bleomycin resistance protein/Dioxygenase superfamily
4	114	InterPro	IPR004360	Glyoxalase/fosfomycin resistance/dioxygenase domain
1	136	SUPERFAMILY	SSF54593	Glyoxalase/Bleomycin resistance protein/Dihydroxybiphenyl dioxygenase
1	136	InterPro	IPR029068	Glyoxalase/Bleomycin resistance protein/Dihydroxybiphenyl dioxygenase
4	128	CDD	cd07244	FosA
4	117	ProSiteProfiles	PS51819	Vicinal oxygen chelate (VOC) domain profile.
4	117	InterPro	IPR037523	Vicinal oxygen chelate (VOC) domain
2	115	PANTHER	PTHR21366	GLYOXALASE FAMILY PROTEIN

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

0.53

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

0.154

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Surrounding area

Site 2 P2Rank #2

0.062

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Surrounding area

Site 3 P2Rank #3

0.055

Likely same site as FPocket 1 1.7 Å 8 shared residues 89% of smaller site

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Surrounding area

Site 4 P2Rank #4

0.053

Show in viewer

Surrounding area

All structural evidence 5 experimental · 1 predicted

Structural evidence

5 + 1

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
PDB 5V3D	X-ray	—	A	—	PDBe RCSB PDBj File	Viewing
PDB 5V91	X-ray	—	A	—	PDBe RCSB PDBj File	Loaded
PDB 5WEW	X-ray	—	A	—	PDBe RCSB PDBj File	Loaded
PDB 6C3U	X-ray	—	A	—	PDBe RCSB PDBj File	Loaded
PDB 8R37	X-ray	—	A	—	PDBe RCSB PDBj File	Loaded
ColabFold VK055_2682	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.

26 records

Chemistry signal

Structural ligand evidence is available for this target.

Direct evidence 0 same-protein records

Transferred evidence 6 records from similar proteins

Structural ligands 6 3 loaded crystals

Measured bioactivity 0 direct and transferred ChEMBL records

Proposed compounds 20 similarity-based ZINC candidates

Best available ligand signal

1KM PDB via homolog 259.2 Da · LogP -0.98 · TPSA 141.1 Open detail RCSB PDB

A81 PDB via homolog Detail RCSB PDB

FCN PDB via homolog Detail RCSB PDB

NY2 PDB via homolog Detail RCSB PDB

PPF PDB via homolog Detail RCSB PDB

Highest-confidence structural evidence: ligands co-crystallized with this exact protein. If the source PDB is loaded in Target, use Open crystal to inspect it in the structure viewer.

No PDB structure with a co-crystallized ligand found for this exact protein.

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.

Ligand	Source crystal	UniProt (homolog)	MW · LogP · TPSA	Lipinski	PAINS	SMILES
1KM RCSB PDB	4JH7	Q739M9	259.2 Da LogP -0.98 TPSA 141.1	✓ Ro5	✓ Clean	`C[C@@H]([C@H](P(=O)(O)O)SC[C@@H](C(=O)O)N)O`
A81 RCSB PDB	5WEW Open crystal	W8UNW6	537.1 Da LogP 1.85 TPSA 172.1	1 viol.	✓ Clean	`C1=C(C=NC2=C(C(=O)NN21)Br)c3c(c(n[nH]3)C4=CN5C(…`
FCN RCSB PDB	5V3D Open crystal	W8UNW6	138.1 Da LogP -0.09 TPSA 70.1	✓ Ro5	✓ Clean	`C[C@H]1[C@H](O1)P(=O)(O)O`
NY2 RCSB PDB	6C3U Open crystal	A0A0H3GM04	325.1 Da LogP 1.08 TPSA 122.0	✓ Ro5	✓ Clean	`c1c(c(n[nH]1)C2=CN3C(=C(C(=O)N3)Br)N=C2)[N+](=O…`
PPF RCSB PDB	1NKI	Q9I4K6	126.0 Da LogP -0.16 TPSA 94.8	✓ Ro5	✓ Clean	`C(=O)(O)P(=O)(O)O`
TL RCSB PDB	1LQO	Q9I4K6	204.4 Da LogP -0.38 TPSA 0.0	✓ Ro5	✓ Clean	`[Tl+]`

Experimental bioactivity from ChEMBL measured directly on this protein. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

No ChEMBL bioactivity data found for this exact protein.

Bioactivity inferred from similar proteins in ChEMBL. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

No ChEMBL hits found through similar proteins.

Proposed virtual-screening candidates from ZINC. Score = Tanimoto similarity to a known binder (0–1; higher = more similar).

Ligand	Tanimoto	MW · LogP · TPSA	Lipinski	PAINS	SMILES
ZINC4343613 ZINC	1.000	325.1 Da LogP 1.08 TPSA 122.0	✓ Ro5	✓ Clean	`O=c1[nH]n2cc(-c3n[nH]cc3[N+](=O)[O-])cnc2c1Br`
ZINC5131766 ZINC	0.538	224.3 Da LogP -1.26 TPSA 92.4	✓ Ro5	✓ Clean	`N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)O`
ZINC1730666 ZINC	0.524	208.2 Da LogP -1.46 TPSA 126.6	✓ Ro5	✓ Clean	`N[C@@H](CSC[C@H](N)C(=O)O)C(=O)O`
ZINC1730667 ZINC	0.524	208.2 Da LogP -1.46 TPSA 126.6	✓ Ro5	✓ Clean	`N[C@H](CSC[C@H](N)C(=O)O)C(=O)O`
ZINC1730669 ZINC	0.524	208.2 Da LogP -1.46 TPSA 126.6	✓ Ro5	✓ Clean	`N[C@H](CSC[C@@H](N)C(=O)O)C(=O)O`
ZINC3055005 ZINC	0.524	204.2 Da LogP -0.63 TPSA 126.6	✓ Ro5	✓ Clean	`N[C@@H](CCCC[C@H](N)C(=O)O)C(=O)O`
ZINC3055007 ZINC	0.524	204.2 Da LogP -0.63 TPSA 126.6	✓ Ro5	✓ Clean	`N[C@@H](CCCC[C@@H](N)C(=O)O)C(=O)O`
ZINC3055010 ZINC	0.524	204.2 Da LogP -0.63 TPSA 126.6	✓ Ro5	✓ Clean	`N[C@H](CCCC[C@@H](N)C(=O)O)C(=O)O`
ZINC33355141 ZINC	0.519	335.2 Da LogP 0.12 TPSA 193.7	1 viol.	✓ Clean	`O=[N+]([O-])c1c(-c2cnn([N+](=O)[O-])c2)n[nH]c1-…`
ZINC4343609 ZINC	0.508	435.3 Da LogP 1.13 TPSA 206.8	1 viol.	✓ Clean	`O=C(O)c1cc2ncc(-c3n[nH]c(-c4cnc5cc(C(=O)O)nn5c4…`
ZINC1555366 ZINC	0.500	232.3 Da LogP 0.15 TPSA 126.6	✓ Ro5	✓ Clean	`N[C@@H](CCCCCC[C@H](N)C(=O)O)C(=O)O`
ZINC1555367 ZINC	0.500	232.3 Da LogP 0.15 TPSA 126.6	✓ Ro5	✓ Clean	`N[C@@H](CCCCCC[C@@H](N)C(=O)O)C(=O)O`
ZINC1555369 ZINC	0.500	232.3 Da LogP 0.15 TPSA 126.6	✓ Ro5	✓ Clean	`N[C@H](CCCCCC[C@@H](N)C(=O)O)C(=O)O`
ZINC1720127 ZINC	0.500	218.3 Da LogP -0.24 TPSA 126.6	✓ Ro5	✓ Clean	`N[C@@H](CCCCC[C@H](N)C(=O)O)C(=O)O`
ZINC1720128 ZINC	0.500	218.3 Da LogP -0.24 TPSA 126.6	✓ Ro5	✓ Clean	`N[C@@H](CCCCC[C@@H](N)C(=O)O)C(=O)O`
ZINC1720130 ZINC	0.500	218.3 Da LogP -0.24 TPSA 126.6	✓ Ro5	✓ Clean	`N[C@H](CCCCC[C@@H](N)C(=O)O)C(=O)O`
ZINC3623257 ZINC	0.500	202.2 Da LogP -0.85 TPSA 126.6	✓ Ro5	✓ Clean	`N[C@@H](C/C=C/C[C@@H](N)C(=O)O)C(=O)O`
ZINC40439568 ZINC	0.500	208.2 Da LogP -2.19 TPSA 112.7	✓ Ro5	✓ Clean	`N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)O`
ZINC4580672 ZINC	0.500	202.2 Da LogP -0.85 TPSA 126.6	✓ Ro5	✓ Clean	`N[C@@H](C/C=C/C[C@H](N)C(=O)O)C(=O)O`
ZINC4580676 ZINC	0.500	202.2 Da LogP -0.85 TPSA 126.6	✓ Ro5	✓ Clean	`N[C@H](C/C=C/C[C@@H](N)C(=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.

VK055_2682

Promising target candidate with multiple supporting evidence streams.

Main supporting evidence

Risks to review

Evidence coverage

Prioritization evidence

Off-target risk

Essentiality

Localization

Structure confidence

Binding-site evidence

Cross-references

Sequence

Structure

Pathways

Metabolic context

Sequence

Functional annotations

Sequence domains and features

3D structure

Binding pockets · FPocket

Binding pockets · FPocket

Binding pockets · P2Rank

Structural evidence

Ligand evidence