KpATCC43816 Protein target profile

quinone oxidoreductase domain protein

Accession: VK055_1044

Gene: AIK79667.1 3D evidence: AlphaFold DB model + ColabFold model Metabolism 2 reactions UniProt A0A0H3GWM3

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Length 327

Pocket druggability (P2Rank · AlphaFold DB model) 0.938

Metabolic reactions 2

Chokepoint No

Direct ligand evidence 0 53 total records

Functional annotation 1 EC 3 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

Second pocket predictor agrees P2Rank predicted binding-site probability 0.94. Structure available AlphaFold DB model + ColabFold model Ligand evidence via structure/bioactivity 3 structural and 0 bioactivity records.

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: Hit
Human identity (%): 28.701 Lower values reduce human off-target concern.
Human E-value: 4.32e-26
Gut microbiome similarity: 0.2% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): N
DEG identity (%): 32.178 Higher values support similarity to known essential genes.

Structure confidence

ColabFold pLDDT: 93.38 0-100 confidence; >70 supports local structural interpretation.

Binding-site evidence

AlphaFold DB / UniProt 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) 0.938

Structure A0A0H3GWM3

Pocket Pocket 1

Druggability (FPocket) 0.223

Structure A0A0H3GWM3

Pocket Pocket 18

ColabFold model

P2Rank 0.924 · Pocket 1

FPocket 0.751 · Pocket 13

Core conservation Accessory gene

Roary core

CoreCruncher accessory

Gut microbiome 10 / 4744 genomes with a hit

Prevalence 0.2%

Metabolic context

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

Explore metabolic network

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.

MIPTFVVWSQSMFNDAIVYDRYGPPAAVLTLKRLPLAPLAGGRVRVRMRFAPVNPSDLIPVTGAYRHRTRLPAVAGYEGLGEVVAAPYGSRLAAGQRVLPLRGGGTWQRFIDLDETWLVPVPPAVDDLLAARGYINPLTAMLMLKRWPVAGRHLVLTAASSSCASLLGQWALAMGARSVSGIIRSPQHRARLEQAGIYPILDTDRALMEKVSQHSDLVFDAVGGELANTLLSVLSASSTLISYGLLSGRPLTQTRGSATVRKFHLREALPTLSVAAWRAAFDEIWQRLPTTSQPPAQRIALNDWRAAIAAAGQPGRGGKILLDFTAG

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 3 GO

Subcellular localization

Localization: Unknown

Enzyme Commission (EC)

1.3.1.104

Gene Ontology (GO)

GO:0016491 Catalysis of an oxidation-reduction (redox) reaction, a reversible chemical reaction in which the oxidation state of an atom or atoms within a molecule is altered. One substrate acts as a hydrogen or electron donor and becomes oxidized, while the other acts as hydrogen or electron acceptor and becomes reduced.
GO:0141148 Catalysis of the reaction: a 2,3-saturated acyl-[ACP] + NADP+ = a (2E)-enoyl-[ACP] + H+ + NADPH.
GO:0006633 The chemical reactions and pathways resulting in the formation of a fatty acid, any of the aliphatic monocarboxylic acids that can be liberated by hydrolysis from naturally occurring fats and oils. Fatty acids are predominantly straight-chain acids of 4 to 24 carbon atoms, which may be saturated or unsaturated; branched fatty acids and hydroxy fatty acids also occur, and very long chain acids of over 30 carbons are found in waxes.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

10 records

Show feature table

Start	End	DB	Term	Name
15	257	PANTHER	PTHR43981	ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE, MITOCHONDRIAL
15	131	SUPERFAMILY	SSF50129	GroES-like
15	131	InterPro	IPR011032	GroES-like superfamily
134	292	Gene3D	G3DSA:3.40.50.720	-
126	287	SUPERFAMILY	SSF51735	NAD(P)-binding Rossmann-fold domains
126	287	InterPro	IPR036291	NAD(P)-binding domain superfamily
26	322	SMART	SM00829	PKS_ER_names_mod
26	322	InterPro	IPR020843	Polyketide synthase, enoylreductase domain
17	323	CDD	cd05282	ETR_like
16	309	Gene3D	G3DSA:3.90.180.10	-

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

0.938

Likely same site as FPocket 18 6.1 Å 28 shared residues 68% of smaller site

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Surrounding area

Pocket 2 P2Rank #2

0.067

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Surrounding area

Pocket 3 P2Rank #3

0.009

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Surrounding area

Pocket 4 P2Rank #4

0.003

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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 #18

0.223 Unusual size

Likely same site as P2Rank 1 6.1 Å 28 shared residues 68% of smaller site

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_A0A0H3GWM3	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold VK055_1044	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.

53 records

Chemistry signal

Structural ligand evidence is available for this target.

Direct evidence 0 same-protein records

Transferred evidence 3 records from similar proteins

Structural ligands 3 0 loaded crystals

Measured bioactivity 0 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

COO PDB via homolog 835.6 Da · LogP -0.76 · TPSA 363.6 Open detail RCSB PDB

DIF PDB via homolog Detail RCSB PDB

X1H PDB via homolog Detail RCSB PDB

ZINC1281 ZINC proposed compound · Tanimoto 1.000 Detail ZINC

ZINC2506700 ZINC proposed compound · Tanimoto 0.800 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
COO RCSB PDB	4WAS	Q8WZM3	835.6 Da LogP -0.76 TPSA 363.6	3 viol.	✓ Clean	`CC=CC(=O)SCCNC(=O)CCNC(=O)[C@H](C(C)(C)CO[P@@](…`
DIF RCSB PDB	2WEK	Q8N4Q0	296.2 Da LogP 4.36 TPSA 49.3	✓ Ro5	✓ Clean	`c1ccc(c(c1)CC(=O)O)Nc2c(cccc2Cl)Cl`
X1H RCSB PDB	2X1H	Q8N4Q0	376.4 Da LogP 5.22 TPSA 66.8	1 viol.	✓ Clean	`COc1ccc(cc1)C(=O)c2c3ccc(cc3sc2c4ccc(cc4)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
ZINC1281 ZINC	1.000	296.2 Da LogP 4.36 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl`
ZINC2506700 ZINC	0.800	340.6 Da LogP 4.47 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Br`
ZINC26395789 ZINC	0.800	279.7 Da LogP 3.85 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(O)Cc1ccccc1Nc1c(F)cccc1Cl`
ZINC33998501 ZINC	0.795	362.4 Da LogP 4.92 TPSA 77.8	✓ Ro5	✓ Clean	`O=C(c1ccc(O)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12`
ZINC2383046 ZINC	0.743	312.2 Da LogP 4.07 TPSA 69.6	✓ Ro5	✓ Clean	`O=C(O)Cc1ccccc1Nc1c(Cl)cc(O)cc1Cl`
ZINC3805798 ZINC	0.737	354.2 Da LogP 3.91 TPSA 75.6	✓ Ro5	✓ Clean	`O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl`
ZINC13558626 ZINC	0.722	310.2 Da LogP 4.45 TPSA 38.3	✓ Ro5	✓ Clean	`COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl`
ZINC39330321 ZINC	0.703	323.2 Da LogP 4.37 TPSA 32.3	✓ Ro5	✓ Clean	`CN(C)C(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl`
ZINC6095281 ZINC	0.703	312.2 Da LogP 4.07 TPSA 69.6	✓ Ro5	✓ Clean	`O=C(O)Cc1ccccc1Nc1c(Cl)ccc(O)c1Cl`
ZINC44699349 ZINC	0.700	412.2 Da LogP 3.45 TPSA 101.9	✓ Ro5	✓ Clean	`O=C(O)COC(=O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl`
ZINC44699432 ZINC	0.700	470.3 Da LogP 2.99 TPSA 128.2	✓ Ro5	✓ Clean	`O=C(O)COC(=O)COC(=O)COC(=O)Cc1ccccc1Nc1c(Cl)ccc…`
ZINC2506699 ZINC	0.697	268.1 Da LogP 4.23 TPSA 32.3	✓ Ro5	✓ Clean	`OCc1ccccc1Nc1c(Cl)cccc1Cl`
ZINC22060327 ZINC	0.694	312.2 Da LogP 4.07 TPSA 69.6	✓ Ro5	✓ Clean	`O=C(O)Cc1cc(O)ccc1Nc1c(Cl)cccc1Cl`
ZINC44699442 ZINC	0.667	324.2 Da LogP 4.84 TPSA 38.3	✓ Ro5	✓ Clean	`CCOC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl`
ZINC34537110 ZINC	0.660	447.5 Da LogP 4.73 TPSA 95.9	✓ Ro5	✓ Clean	`CC(=O)NCCOc1ccc(C(=O)c2c(-c3ccc(O)cc3)sc3cc(O)c…`
ZINC2060993406 ZINC	0.651	398.2 Da LogP 3.92 TPSA 84.9	✓ Ro5	✓ Clean	`O=C(O)COCCOC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl`
ZINC1346 ZINC	0.649	302.2 Da LogP 4.43 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(O)Cc1cscc1Nc1c(Cl)cccc1Cl`
ZINC2060993414 ZINC	0.643	368.2 Da LogP 4.30 TPSA 75.6	✓ Ro5	✓ Clean	`C[C@H](OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl)C(=O)O`
ZINC2325860610 ZINC	0.634	395.3 Da LogP 3.28 TPSA 81.6	✓ Ro5	✓ Clean	`O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)N[C@H]1C[C@H](O)[C…`
ZINC38600110 ZINC	0.634	368.2 Da LogP 4.00 TPSA 64.6	✓ Ro5	✓ Clean	`COC(=O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl`
ZINC2569322 ZINC	0.629	282.1 Da LogP 4.44 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(O)c1ccccc1Nc1c(Cl)cccc1Cl`
ZINC403523 ZINC	0.606	227.3 Da LogP 3.06 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(O)Cc1ccccc1Nc1ccccc1`
ZINC2060993409 ZINC	0.587	440.3 Da LogP 4.23 TPSA 101.9	✓ Ro5	✓ Clean	`C[C@H](OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl)C(=O)O[C@…`
ZINC2060993410 ZINC	0.587	440.3 Da LogP 4.23 TPSA 101.9	✓ Ro5	✓ Clean	`C[C@H](OC(=O)[C@@H](C)OC(=O)Cc1ccccc1Nc1c(Cl)cc…`
ZINC2060993411 ZINC	0.587	440.3 Da LogP 4.23 TPSA 101.9	✓ Ro5	✓ Clean	`C[C@H](OC(=O)[C@H](C)OC(=O)Cc1ccccc1Nc1c(Cl)ccc…`
ZINC2060993412 ZINC	0.587	440.3 Da LogP 4.23 TPSA 101.9	✓ Ro5	✓ Clean	`C[C@@H](OC(=O)[C@@H](C)OC(=O)Cc1ccccc1Nc1c(Cl)c…`
ZINC584906798 ZINC	0.565	393.3 Da LogP 4.92 TPSA 41.6	✓ Ro5	✓ Clean	`O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)OCCN1CCCC1`
ZINC2386141 ZINC	0.563	205.0 Da LogP 2.62 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)Cc1cccc(Cl)c1Cl`
ZINC256051021 ZINC	0.550	297.1 Da LogP 3.76 TPSA 62.2	✓ Ro5	✓ Clean	`O=C(O)Cc1cccc(Nc2c(Cl)cccc2Cl)n1`
ZINC396292 ZINC	0.550	228.2 Da LogP 2.63 TPSA 46.5	✓ Ro5	✓ Clean	`COc1ccc(C(=O)c2ccc(O)cc2)cc1`
ZINC7563 ZINC	0.545	293.7 Da LogP 4.16 TPSA 49.3	✓ Ro5	✓ Clean	`Cc1ccc(Nc2c(F)cccc2Cl)c(CC(=O)O)c1`
ZINC253616429 ZINC	0.540	472.3 Da LogP 1.71 TPSA 145.6	✓ Ro5	✓ Clean	`O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)O[C@@H]1O[C@@H](C(…`
ZINC35048352 ZINC	0.540	472.3 Da LogP 1.71 TPSA 145.6	✓ Ro5	✓ Clean	`O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)O[C@@H]1O[C@H](C(=…`
ZINC44019928 ZINC	0.540	472.3 Da LogP 1.71 TPSA 145.6	✓ Ro5	✓ Clean	`O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)O[C@H]1O[C@@H](C(=…`
ZINC936068974 ZINC	0.537	261.8 Da LogP 3.93 TPSA 32.3	✓ Ro5	✓ Clean	`Cc1cccc(Cl)c1Nc1ccccc1CCO`
ZINC65740168 ZINC	0.535	339.2 Da LogP 4.07 TPSA 52.6	✓ Ro5	✓ Clean	`CN(C)C(=O)Cc1ccccc1Nc1c(Cl)cc(O)cc1Cl`
ZINC32594762 ZINC	0.531	426.4 Da LogP 4.17 TPSA 61.4	✓ Ro5	Alert	`O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)NN1C(=O)CSC1=S`
ZINC12501123 ZINC	0.528	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC4228234 ZINC	0.528	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC79671662 ZINC	0.528	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O…`
ZINC79671663 ZINC	0.528	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O…`
ZINC43071624 ZINC	0.528	295.2 Da LogP 4.21 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)Cc1ccccc1Cc1c(Cl)cccc1Cl`
ZINC256054874 ZINC	0.524	297.1 Da LogP 3.76 TPSA 62.2	✓ Ro5	✓ Clean	`O=C(O)Cc1ccc(Nc2c(Cl)cccc2Cl)nc1`
ZINC95929444 ZINC	0.524	303.2 Da LogP 3.82 TPSA 62.2	✓ Ro5	✓ Clean	`O=C(O)Cc1csc(Nc2c(Cl)cccc2Cl)n1`
ZINC2325721278 ZINC	0.520	403.3 Da LogP 4.64 TPSA 59.0	✓ Ro5	✓ Clean	`Cc1cc(CNC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)n(C)n1`
ZINC388514 ZINC	0.515	205.0 Da LogP 2.62 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)Cc1c(Cl)cccc1Cl`
ZINC1257614 ZINC	0.514	246.7 Da LogP 3.63 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)Cc1ccccc1-c1ccccc1Cl`
ZINC83847466 ZINC	0.514	253.1 Da LogP 4.32 TPSA 38.0	✓ Ro5	✓ Clean	`Nc1ccccc1Nc1c(Cl)cccc1Cl`
ZINC84576642 ZINC	0.514	249.5 Da LogP 2.73 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)Cc1cccc(Cl)c1Br`
ZINC2510767 ZINC	0.514	266.1 Da LogP 4.55 TPSA 29.1	✓ Ro5	✓ Clean	`O=Cc1ccccc1Nc1c(Cl)cccc1Cl`

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.

Sequence

UniProt A0A0H3GWM3

Pathways

BioCyc RXN0-7123 BioCyc RXN0-5330-NADH/UBIQUINONE-8/PROTON//NAD/CPD-9956.39.