KpATCC43816 Protein target profile

pyrazinamidase / nicotinamidase

Accession: VK055_1258

Gene: AIK79881.1 3D evidence: ColabFold model Metabolism 2 reactions

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Length 147

Pocket druggability (P2Rank · ColabFold model) 0.704

Metabolic reactions 2

Chokepoint No

Direct ligand evidence 0 51 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. Moderate predicted binding pocket FPocket selected-pocket score 0.65. This supports review but is not experimental validation. Second pocket predictor agrees P2Rank predicted binding-site probability 0.70. Structure available ColabFold model 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: 2.6% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): N
DEG identity (%): 44.643 Higher values support similarity to known essential genes.

Structure confidence

ColabFold pLDDT: 96.6 0-100 confidence; >70 supports local structural interpretation.

Binding-site evidence

ColabFold / curated model

P2Rank's binding-site probability is the primary druggability signal shown across the app; FPocket's druggability score is shown alongside it for comparison. Both estimate small-molecule pocket quality after applying the curated structure priority — neither is experimental binding evidence. The 3D viewer may show a different loaded structure, so visible pockets can differ.

Druggability (P2Rank) 0.704

Structure CB_VK055_1258

Pocket Pocket 1

Druggability (FPocket) 0.654

Structure CB_VK055_1258

Pocket Pocket 1

ColabFold model

P2Rank 0.704 · Pocket 1

FPocket 0.654 · Pocket 1

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 125 / 4744 genomes with a hit

Prevalence 2.6%

Metabolic context

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

Explore metabolic network

Metabolic context: no human homolog detected.

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

Chokepoint Not a chokepoint

Imported from KpATCC43816.sbml · 2026-07-09

Sequence

Primary amino-acid sequence viewer.

MEPYTEGELDGLAQTFWPDHCVQHSEGAALHPLLKQQAIAAVLHKGQSRSIDSYSAFFDNGHRQKTELDGWLRGQGIVELTVLGLATDYCVKFTVLDALALGYAVNVITDGCRGVNLQPQDSSQAFMEMAAAGATLYTLDDWRETQA

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

Subcellular localization

Localization: Cytoplasmic

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.

7 records

Show feature table

Start	End	DB	Term	Name
10	143	SUPERFAMILY	SSF52499	Isochorismatase-like hydrolases
10	143	InterPro	IPR036380	Isochorismatase-like superfamily
14	140	Pfam	PF00857	Isochorismatase family
14	140	InterPro	IPR000868	Isochorismatase-like
1	144	Gene3D	G3DSA:3.40.50.850	-
1	144	InterPro	IPR036380	Isochorismatase-like superfamily
14	140	PANTHER	PTHR11080	PYRAZINAMIDASE/NICOTINAMIDASE

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

Druggability (P2Rank): high ≥ 0.5 · medium 0.2–0.49 · low < 0.2

Pocket 1 P2Rank #1

0.704

Likely same site as FPocket 1 3.8 Å 11 shared residues 92% of smaller site

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Surrounding area

Pocket 2 P2Rank #2

0.172

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Surrounding area

Binding pockets · FPocket

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

Pocket 1 FPocket #1

0.654

Likely same site as P2Rank 1 3.8 Å 11 shared residues 92% of smaller site

Show in viewer

Surrounding area

All structural evidence 0 experimental · 1 predicted

Structural evidence

0 + 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
ColabFold VK055_1258	ColabFold	—	—	full sequence	—	Viewing

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.

51 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 50 similarity-based ZINC candidates

Best available ligand signal

NIO PDB via homolog 123.1 Da · LogP 0.78 · TPSA 50.2 Open detail RCSB PDB

ZINC1592410 ZINC proposed compound · Tanimoto 0.739 Detail ZINC

ZINC100077468 ZINC proposed compound · Tanimoto 0.643 Detail ZINC

ZINC8419477 ZINC proposed compound · Tanimoto 0.633 Detail ZINC

ZINC100083979 ZINC proposed compound · Tanimoto 0.630 Detail ZINC

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
NIO RCSB PDB	3R2J	A4HRG8	123.1 Da LogP 0.78 TPSA 50.2	✓ Ro5	✓ Clean	`c1cc(cnc1)C(=O)O`

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
ZINC1592410 ZINC	0.739	212.2 Da LogP 1.54 TPSA 59.9	✓ Ro5	Alert	`O=C(C(=O)c1cccnc1)c1cccnc1`
ZINC100077468 ZINC	0.643	225.2 Da LogP 2.54 TPSA 47.0	✓ Ro5	✓ Clean	`O=C(CC(=O)c1cccnc1)c1ccccc1`
ZINC8419477 ZINC	0.633	200.2 Da LogP 1.84 TPSA 63.1	✓ Ro5	✓ Clean	`O=C(O)c1cncc(-c2cccnc2)c1`
ZINC100083979 ZINC	0.630	226.2 Da LogP 1.93 TPSA 59.9	✓ Ro5	✓ Clean	`O=C(CC(=O)c1cccnc1)c1cccnc1`
ZINC517333 ZINC	0.625	242.2 Da LogP 2.03 TPSA 79.3	✓ Ro5	✓ Clean	`O=C(O)c1ccc(NC(=O)c2cccnc2)cc1`
ZINC3150114 ZINC	0.621	296.3 Da LogP 1.07 TPSA 66.4	✓ Ro5	✓ Clean	`O=C(c1cccnc1)N1CCN(C(=O)c2cccnc2)CC1`
ZINC1675504 ZINC	0.613	289.3 Da LogP 3.20 TPSA 50.2	✓ Ro5	✓ Clean	`O=C(c1cccnc1)C(O)(c1ccccc1)c1ccccc1`
ZINC20442012 ZINC	0.613	200.2 Da LogP 1.84 TPSA 63.1	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2cccnc2)nc1`
ZINC227663 ZINC	0.613	295.3 Da LogP 1.68 TPSA 53.5	✓ Ro5	✓ Clean	`O=C(c1ccccc1)N1CCN(C(=O)c2cccnc2)CC1`
ZINC19091377 ZINC	0.600	201.2 Da LogP 1.24 TPSA 76.0	✓ Ro5	✓ Clean	`O=C(O)c1cnc(-c2cccnc2)nc1`
ZINC1666238 ZINC	0.594	226.2 Da LogP -1.47 TPSA 102.7	✓ Ro5	✓ Clean	`O=C(NC(CO)(CO)CO)c1cccnc1`
ZINC47214419 ZINC	0.594	200.2 Da LogP 1.84 TPSA 63.1	✓ Ro5	✓ Clean	`O=C(O)c1ccnc(-c2cccnc2)c1`
ZINC68983603 ZINC	0.594	215.2 Da LogP 2.57 TPSA 59.4	✓ Ro5	✓ Clean	`O=C(O)c1cccc(Oc2cccnc2)c1`
ZINC7739376 ZINC	0.588	253.3 Da LogP 2.68 TPSA 67.3	✓ Ro5	✓ Clean	`O=C(O)c1ccc(/C=C/C(=O)c2cccnc2)cc1`
ZINC873432 ZINC	0.588	242.2 Da LogP 2.03 TPSA 79.3	✓ Ro5	✓ Clean	`O=C(O)c1cccc(NC(=O)c2cccnc2)c1`
ZINC101814612 ZINC	0.581	225.2 Da LogP 2.86 TPSA 50.2	✓ Ro5	✓ Clean	`O=C(/C=C(\O)c1cccnc1)c1ccccc1`
ZINC3153101 ZINC	0.581	274.3 Da LogP 4.06 TPSA 33.2	✓ Ro5	✓ Clean	`O=C(c1cccnc1)N(c1ccccc1)c1ccccc1`
ZINC34403957 ZINC	0.581	259.3 Da LogP 3.98 TPSA 30.0	✓ Ro5	✓ Clean	`O=C(c1ccc(-c2ccccc2)cc1)c1cccnc1`
ZINC36904276 ZINC	0.581	215.2 Da LogP 2.57 TPSA 59.4	✓ Ro5	✓ Clean	`O=C(O)c1ccc(Oc2cccnc2)cc1`
ZINC100198376 ZINC	0.576	217.1 Da LogP 2.27 TPSA 50.2	✓ Ro5	✓ Clean	`O=C(/C=C(/O)C(F)(F)F)c1cccnc1`
ZINC100925214 ZINC	0.576	217.1 Da LogP 2.27 TPSA 50.2	✓ Ro5	✓ Clean	`O=C(/C=C(\O)C(F)(F)F)c1cccnc1`
ZINC40909373 ZINC	0.576	208.2 Da LogP 0.67 TPSA 79.3	✓ Ro5	✓ Clean	`CC(C)(NC(=O)c1cccnc1)C(=O)O`
ZINC82714536 ZINC	0.576	214.2 Da LogP 2.52 TPSA 62.2	✓ Ro5	✓ Clean	`O=C(O)c1cccc(Nc2cccnc2)c1`
ZINC1511141 ZINC	0.571	256.3 Da LogP 1.71 TPSA 79.3	✓ Ro5	✓ Clean	`O=C(O)c1ccc(CNC(=O)c2cccnc2)cc1`
ZINC1582115 ZINC	0.567	270.3 Da LogP 0.64 TPSA 84.0	✓ Ro5	✓ Clean	`O=C(NCCNC(=O)c1cccnc1)c1cccnc1`
ZINC1698713 ZINC	0.567	272.3 Da LogP 1.49 TPSA 78.4	✓ Ro5	✓ Clean	`O=C(OCCOC(=O)c1cccnc1)c1cccnc1`
ZINC241589 ZINC	0.567	200.2 Da LogP 1.70 TPSA 52.1	✓ Ro5	✓ Clean	`O=C(Oc1cccnc1)c1cccnc1`
ZINC3077252 ZINC	0.567	318.3 Da LogP 2.98 TPSA 84.0	✓ Ro5	✓ Clean	`O=C(Nc1ccc(NC(=O)c2cccnc2)cc1)c1cccnc1`
ZINC10003088 ZINC	0.563	269.3 Da LogP 1.24 TPSA 71.1	✓ Ro5	✓ Clean	`O=C(NCCNC(=O)c1cccnc1)c1ccccc1`
ZINC1460938 ZINC	0.563	204.3 Da LogP 2.10 TPSA 33.2	✓ Ro5	✓ Clean	`O=C(c1cccnc1)N1CCCCCC1`
ZINC15659835 ZINC	0.563	296.3 Da LogP 1.07 TPSA 66.4	✓ Ro5	✓ Clean	`O=C(c1ccncc1)N1CCN(C(=O)c2cccnc2)CC1`
ZINC1728 ZINC	0.563	226.3 Da LogP 2.64 TPSA 42.9	✓ Ro5	✓ Clean	`CC(C)(C(=O)c1cccnc1)c1cccnc1`
ZINC22121733 ZINC	0.563	239.3 Da LogP 3.61 TPSA 30.0	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc(C(=O)c2cccnc2)cc1`
ZINC411478 ZINC	0.563	317.3 Da LogP 3.59 TPSA 71.1	✓ Ro5	✓ Clean	`O=C(Nc1ccccc1NC(=O)c1cccnc1)c1ccccc1`
ZINC50912929 ZINC	0.563	214.2 Da LogP 2.52 TPSA 62.2	✓ Ro5	✓ Clean	`O=C(O)c1ccc(Nc2cccnc2)cc1`
ZINC5864339 ZINC	0.563	218.3 Da LogP 2.49 TPSA 33.2	✓ Ro5	✓ Clean	`O=C(c1cccnc1)N1CCCCCCC1`
ZINC70915012 ZINC	0.563	203.2 Da LogP 2.61 TPSA 30.0	✓ Ro5	✓ Clean	`O=C(CCC(F)(F)F)c1cccnc1`
ZINC848974 ZINC	0.563	317.3 Da LogP 3.59 TPSA 71.1	✓ Ro5	✓ Clean	`O=C(Nc1ccc(NC(=O)c2cccnc2)cc1)c1ccccc1`
ZINC34962972 ZINC	0.559	216.2 Da LogP 1.97 TPSA 72.3	✓ Ro5	✓ Clean	`O=C(O)c1ccc(Oc2cccnc2)nc1`
ZINC41538388 ZINC	0.559	238.3 Da LogP 2.50 TPSA 42.0	✓ Ro5	✓ Clean	`O=C(NC1(c2ccccc2)CC1)c1cccnc1`
ZINC1722453 ZINC	0.548	225.2 Da LogP 2.52 TPSA 47.0	✓ Ro5	✓ Clean	`CC(=O)c1ccc(C(=O)c2cccnc2)cc1`
ZINC235763 ZINC	0.548	201.2 Da LogP 2.45 TPSA 30.0	✓ Ro5	✓ Clean	`O=C(c1ccc(F)cc1)c1cccnc1`
ZINC2584594 ZINC	0.548	262.1 Da LogP 3.08 TPSA 30.0	✓ Ro5	✓ Clean	`O=C(c1ccc(Br)cc1)c1cccnc1`
ZINC2748110 ZINC	0.548	318.3 Da LogP 2.98 TPSA 84.0	✓ Ro5	✓ Clean	`O=C(Nc1ccccc1NC(=O)c1cccnc1)c1cccnc1`
ZINC394834 ZINC	0.548	217.7 Da LogP 2.97 TPSA 30.0	✓ Ro5	✓ Clean	`O=C(c1ccc(Cl)cc1)c1cccnc1`
ZINC45028795 ZINC	0.548	252.1 Da LogP 3.62 TPSA 30.0	✓ Ro5	✓ Clean	`O=C(c1cccnc1)c1c(Cl)cccc1Cl`
ZINC45028802 ZINC	0.548	211.3 Da LogP 2.93 TPSA 30.0	✓ Ro5	✓ Clean	`Cc1cccc(C)c1C(=O)c1cccnc1`
ZINC45028779 ZINC	0.545	251.2 Da LogP 3.33 TPSA 30.0	✓ Ro5	✓ Clean	`O=C(c1ccc(C(F)(F)F)cc1)c1cccnc1`
ZINC4823559 ZINC	0.545	229.3 Da LogP 3.16 TPSA 30.0	✓ Ro5	✓ Clean	`O=C(SCc1ccccc1)c1cccnc1`
ZINC98214121 ZINC	0.545	217.2 Da LogP 1.36 TPSA 85.2	✓ Ro5	✓ Clean	`O=C(O)c1cnc(Oc2cccnc2)nc1`

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.

Cross-references

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

Pathways

KEGG R01268 BioCyc NICOTINAMID-RXN BioCyc PYRAZIN-RXN