KpATCC43816 Protein target profile

2Fe-2S iron-sulfur cluster binding domain protein

Accession: VK055_1037

Gene: AIK79660.1 3D evidence: AlphaFold DB model + ColabFold model Metabolism Not in network UniProt A0A0H3GSN2
Export view
Length 356
Pocket druggability (P2Rank · AlphaFold DB model) 0.693
Direct ligand evidence 0 1 total records
Functional annotation 0 EC 6 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 0.69. Structure available AlphaFold DB model + ColabFold model Ligand evidence via structure/bioactivity 1 structural and 0 bioactivity records.

Risks to review

Low human similarity A human hit was flagged, but identity is only 26.708% - a weak match, lower risk than a close homolog. This target also has a predicted binding pocket (P2Rank 0.69) — check the ligand evidence before deprioritizing on off-target risk alone. Microbiome similarity 47 of 4744 screened genomes (1.0%) have a significant similarity hit. This target also has a predicted binding pocket (P2Rank 0.69) — check the ligand evidence before deprioritizing on off-target risk alone. Mixed conservation Core/accessory calls are not fully concordant. Weak predicted binding pocket FPocket selected-pocket score 0.35.

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 (%)
26.708 Lower values reduce human off-target concern.
Human E-value
2.04e-09
Gut microbiome similarity
1.0% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

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

Structure confidence

ColabFold pLDDT
92.46 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) 0.693
Structure A0A0H3GSN2
Pocket Pocket 1
Druggability (FPocket) 0.352
Structure A0A0H3GSN2
Pocket Pocket 13
ColabFold model
P2Rank 0.713 · Pocket 1
FPocket 0.384 · Pocket 3
Core conservation Accessory gene
Roary core
CoreCruncher accessory
Gut microbiome 47 / 4744 genomes with a hit
Prevalence 1.0%

Metabolic context

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

This protein is not associated with the imported metabolic network for this genome.

Browse the genome's metabolic network

Imported from KpATCC43816.sbml · 2026-07-09

Sequence

Primary amino-acid sequence viewer.

MTTFHSLKVARVEPETRDAVTITFAIPQALQAEYCFRPGQHLTLKARLGGEELRRCYSICHSRTPGEISVAVKAIDGGRFSRYAQHDIQQGMELEVMVPQGHFGYQPQAERQGEYLAIAAGSGITPMMAIISATLATEPQSRFTLIYGNRSSHSMMFRQALADLKDRYPQRLQVIHLFSQESMDSDLLQGRIDGDKLRQLADHLLDFSRFDEAFICGPAAMMDEAEATLRELGVAEKSIHLERFNTPGGNVKRVAGVQAEGRTVTIRQDGRDRLIALSAEDDSILDAALRQGADLPFACKGGVCATCKCKVLRGEVAMAANYSLEADELAAGYVLSCQSLPTSGDVVVDFDARGMA

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

6 GO

Subcellular localization

Localization
Cytoplasmic

Gene Ontology (GO)

6
  • GO:0051537 Binding to a 2 iron, 2 sulfur (2Fe-2S) cluster; this cluster consists of two iron atoms, with two inorganic sulfur atoms found between the irons and acting as bridging ligands.
  • GO:0010124 The chemical reactions and pathways resulting in the breakdown of phenylacetate.
  • 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:0051536 Binding to an iron-sulfur cluster, a combination of iron and sulfur atoms.
  • GO:0050660 Binding to FAD, flavin-adenine dinucleotide, the coenzyme or the prosthetic group of various flavoprotein oxidoreductase enzymes, in either the oxidized form, FAD, or the reduced form, FADH2.
  • GO:0046872 Binding to a metal ion.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

43 records
Show feature table
Start End DB Term Name
270 342 Pfam PF00111 2Fe-2S iron-sulfur cluster binding domain
270 342 InterPro IPR001041 2Fe-2S ferredoxin-type iron-sulfur binding domain
94 242 SUPERFAMILY SSF52343 Ferredoxin reductase-like, C-terminal NADP-linked domain
94 242 InterPro IPR039261 Ferredoxin-NADP reductase (FNR), nucleotide-binding domain
250 355 Gene3D G3DSA:3.10.20.30 -
250 355 InterPro IPR012675 Beta-grasp domain superfamily
2 103 SUPERFAMILY SSF63380 Riboflavin synthase domain-like
2 103 InterPro IPR017938 Riboflavin synthase-like beta-barrel
2 106 ProSiteProfiles PS51384 Ferredoxin reductase-type FAD binding domain profile.
2 106 InterPro IPR017927 FAD-binding domain, ferredoxin reductase-type
212 220 PRINTS PR00406 Cytochrome B5 reductase signature
91 105 PRINTS PR00406 Cytochrome B5 reductase signature
116 135 PRINTS PR00406 Cytochrome B5 reductase signature
245 352 FunFam G3DSA:3.10.20.30:FF:000023 3-ketosteroid-9-alpha-hydroxylase reductase subunit
236 350 SUPERFAMILY SSF54292 2Fe-2S ferredoxin-like
236 350 InterPro IPR036010 2Fe-2S ferredoxin-like superfamily
262 354 ProSiteProfiles PS51085 2Fe-2S ferredoxin-type iron-sulfur binding domain profile.
262 354 InterPro IPR001041 2Fe-2S ferredoxin-type iron-sulfur binding domain
212 220 PRINTS PR00371 Flavoprotein pyridine nucleotide cytochrome reductase signature
212 220 InterPro IPR001709 Flavoprotein pyridine nucleotide cytochrome reductase
36 46 PRINTS PR00371 Flavoprotein pyridine nucleotide cytochrome reductase signature
36 46 InterPro IPR001709 Flavoprotein pyridine nucleotide cytochrome reductase
116 135 PRINTS PR00371 Flavoprotein pyridine nucleotide cytochrome reductase signature
116 135 InterPro IPR001709 Flavoprotein pyridine nucleotide cytochrome reductase
55 62 PRINTS PR00371 Flavoprotein pyridine nucleotide cytochrome reductase signature
55 62 InterPro IPR001709 Flavoprotein pyridine nucleotide cytochrome reductase
141 150 PRINTS PR00371 Flavoprotein pyridine nucleotide cytochrome reductase signature
141 150 InterPro IPR001709 Flavoprotein pyridine nucleotide cytochrome reductase
4 244 CDD cd06214 PA_degradation_oxidoreductase_like
118 225 Pfam PF00175 Oxidoreductase NAD-binding domain
118 225 InterPro IPR001433 Oxidoreductase FAD/NAD(P)-binding
2 100 Gene3D G3DSA:2.40.30.10 Translation factors
4 351 NCBIfam TIGR02160 phenylacetate-CoA oxygenase/reductase subunit PaaK
4 351 InterPro IPR011884 Phenylacetate-CoA oxygenase/reductase, PaaK subunit
299 307 ProSitePatterns PS00197 2Fe-2S ferredoxin-type iron-sulfur binding region signature.
299 307 InterPro IPR006058 2Fe-2S ferredoxin, iron-sulphur binding site
101 242 Gene3D G3DSA:3.40.50.80 -
101 242 InterPro IPR039261 Ferredoxin-NADP reductase (FNR), nucleotide-binding domain
4 349 PANTHER PTHR47354 NADH OXIDOREDUCTASE HCR
264 349 CDD cd00207 fer2
264 349 InterPro IPR001041 2Fe-2S ferredoxin-type iron-sulfur binding domain
8 105 Pfam PF00970 Oxidoreductase FAD-binding domain
8 105 InterPro IPR008333 Flavoprotein pyridine nucleotide cytochrome reductase-like, FAD-binding domain

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.

Download VMD script Full viewer

Loading 3D structure...

Drag to rotate — click the view, then scroll to zoom.

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
0.693
Likely same site as FPocket 13 3.8 Å 22 shared residues 85% of smaller site
Show in viewer
Surrounding area
Pocket 2 P2Rank #2
0.308
Show in viewer
Surrounding area
Pocket 3 P2Rank #3
0.17
Show in viewer
Surrounding area
Pocket 4 P2Rank #4
0.073
Show in viewer
Surrounding area
Pocket 5 P2Rank #5
0.044
Show in viewer
Surrounding area

Binding pockets · FPocket

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

Pocket 1 FPocket #13
0.352 Unusual size
Likely same site as P2Rank 1 3.8 Å 22 shared residues 85% 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_A0A0H3GSN2
AlphaFold DB — — full sequence — Viewing
ColabFold VK055_1037
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.

1 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 0 similarity-based ZINC candidates
Best available ligand signal
FES PDB via homolog 175.8 Da · LogP 1.29 · TPSA 0.0 Open 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
FES RCSB PDB
6LAA
A0A0K6ITW2 175.8 Da LogP 1.29 TPSA 0.0 ✓ Ro5 ✓ Clean S1[Fe]S[Fe]1

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 A0A0H3GSN2