KpATCC43816 Protein target profile

putative ferrichrome-binding protein

Accession: VK055_0361

Gene: AIK78987.1 3D evidence: AlphaFold DB model + ColabFold model Metabolism Not in network UniProt A0A0H3GUR6

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Length 317

Pocket druggability (P2Rank · AlphaFold DB model) 0.82

Direct ligand evidence 0 54 total records

Functional annotation 0 EC 2 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 0.82. Structure available AlphaFold DB model + 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: 0.7% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): N
DEG identity (%): 30.837 Higher values support similarity to known essential genes.

Structure confidence

ColabFold pLDDT: 92.1 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) 0.82

Structure A0A0H3GUR6

Pocket Pocket 1

Druggability (FPocket) 0.109

Structure A0A0H3GUR6

Pocket Pocket 3

ColabFold model

P2Rank 0.65 · Pocket 1

FPocket 0.15 · Pocket 2

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 35 / 4744 genomes with a hit

Prevalence 0.7%

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.

MRWFVSLLLLLTGAVSAAAPQTQTFTDDLGRTVTVPLHPQRIVSMHDLDITIPLIELGVPPIASHGRTRPDGSHYLRASAQLTGVDFDNSDIRFIGTADIDLEAVAAAKPDLIITEPSRHVSVEQLEKIAPTVSIDHLQGSAPEIYRKLAQLTGTQPRLAILERRYQEQIKQLKAMVNPPQYSVSVIQANNGKVTVHHSYHALGRVLRDAGFRFPPLIERIPDGQRIDVSAEQLPELDADFVFATWRSDTGGKPQDELQAMEGVMPGWCDFLRACRTGHYILLPREEVISNSYAALSLMVAQVQSHIAGRPIPAEAK

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 GO

Subcellular localization

Localization: CytoplasmicMembrane

Gene Ontology (GO)

GO:0030288 The region between the inner (cytoplasmic or plasma) membrane and outer membrane of organisms with two membranes such as Gram negative bacteria. These periplasmic spaces are relatively thick and contain a thin peptidoglycan layer (PGL), also referred to as a thin cell wall.
GO:1901678 The directed movement of an iron coordination entity into, out of or within a cell, or between cells, by means of some agent such as a transporter or pore.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

15 records

Show feature table

Start	End	DB	Term	Name
17	297	SUPERFAMILY	SSF53807	Helical backbone metal receptor
18	317	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
97	261	Pfam	PF01497	Periplasmic binding protein
97	261	InterPro	IPR002491	ABC transporter periplasmic binding domain
1	17	SignalP_EUK	SignalP-noTM	SignalP-noTM
21	135	Gene3D	G3DSA:3.40.50.1980	Nitrogenase molybdenum iron protein domain
1	17	Phobius	SIGNAL_PEPTIDE	Signal peptide region
4	12	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
8	259	PANTHER	PTHR30532	IRON III DICITRATE-BINDING PERIPLASMIC PROTEIN
1	17	SignalP_GRAM_POSITIVE	SignalP-TM	SignalP-TM
136	316	Gene3D	G3DSA:3.40.50.1980	Nitrogenase molybdenum iron protein domain
42	311	ProSiteProfiles	PS50983	Iron siderophore/cobalamin periplasmic-binding domain profile.
42	311	InterPro	IPR002491	ABC transporter periplasmic binding domain
1	3	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
13	17	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.

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

0.82

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_A0A0H3GUR6	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold VK055_0361	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.

54 records

Chemistry signal

Structural ligand evidence is available for this target.

Direct evidence 0 same-protein records

Transferred evidence 4 records from similar proteins

Structural ligands 4 0 loaded crystals

Measured bioactivity 0 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

EB4 PDB via homolog 669.6 Da · LogP -0.74 · TPSA 287.6 Open detail RCSB PDB

ECA PDB via homolog Detail RCSB PDB

SF8 PDB via homolog Detail RCSB PDB

VBN PDB via homolog Detail RCSB PDB

ZINC14686440 ZINC proposed compound · Tanimoto 0.657 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
EB4 RCSB PDB	3TLK	P0AEL6	669.6 Da LogP -0.74 TPSA 287.6	3 viol.	Alert	`c1cc(c(c(c1)O)O)C(=O)N[C@H]2COC(=O)[C@H](COC(=O…`
ECA RCSB PDB	2XV1	P40409	573.6 Da LogP 2.71 TPSA 208.7	2 viol.	Alert	`c1cc(c(c(c1)O)O)C(=O)NCc2cc(cc(c2)CNC(=O)c3cccc…`
SF8 RCSB PDB	3LHS	A0A0H3K9U6	480.4 Da LogP -3.19 TPSA 285.2	1 viol.	✓ Clean	`C(C[C@H](C(=O)O)NC(=O)C[C@@](CC(=O)O)(C(=O)O)O)…`
VBN RCSB PDB	3R5T	Q9RCF6	705.7 Da LogP 1.84 TPSA 243.1	3 viol.	Alert	`C[C@@H]1[C@H](N=C(O1)c2cccc(c2O)O)C(=O)NCCCN(CC…`

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
ZINC14686440 ZINC	0.657	436.4 Da LogP -2.64 TPSA 247.9	1 viol.	✓ Clean	`O=C(O)C[C@](O)(CC(=O)NCCCCNC(=O)C[C@@](O)(CC(=O…`
ZINC14686442 ZINC	0.657	436.4 Da LogP -2.64 TPSA 247.9	1 viol.	✓ Clean	`O=C(O)C[C@@](O)(CC(=O)NCCCCNC(=O)C[C@](O)(CC(=O…`
ZINC14686444 ZINC	0.657	436.4 Da LogP -2.64 TPSA 247.9	1 viol.	✓ Clean	`O=C(O)C[C@@](O)(CC(=O)NCCCCNC(=O)C[C@@](O)(CC(=…`
ZINC993877 ZINC	0.600	413.3 Da LogP 4.85 TPSA 58.2	✓ Ro5	✓ Clean	`O=C(NCc1cccc(CNC(=O)c2ccccc2Cl)c1)c1ccccc1Cl`
ZINC1164932 ZINC	0.583	372.5 Da LogP 4.16 TPSA 58.2	✓ Ro5	✓ Clean	`Cc1ccccc1C(=O)NCc1cccc(CNC(=O)c2ccccc2C)c1`
ZINC6251758 ZINC	0.583	380.4 Da LogP 3.82 TPSA 58.2	✓ Ro5	✓ Clean	`O=C(NCc1cccc(CNC(=O)c2ccccc2F)c1)c1ccccc1F`
ZINC247423693 ZINC	0.564	248.2 Da LogP -2.56 TPSA 136.0	✓ Ro5	✓ Clean	`O=C(CO)NCCC[C@H](NC(=O)CO)C(=O)O`
ZINC247423699 ZINC	0.564	248.2 Da LogP -2.56 TPSA 136.0	✓ Ro5	✓ Clean	`O=C(CO)NCCC[C@@H](NC(=O)CO)C(=O)O`
ZINC28305 ZINC	0.563	344.4 Da LogP 3.55 TPSA 58.2	✓ Ro5	✓ Clean	`O=C(NCc1ccccc1)c1ccccc1C(=O)NCc1ccccc1`
ZINC100969993 ZINC	0.561	359.5 Da LogP 2.70 TPSA 123.9	✓ Ro5	✓ Clean	`CCCCCCCCCCCCNC(=O)C[C@](O)(CC(=O)O)C(=O)O`
ZINC100969996 ZINC	0.561	359.5 Da LogP 2.70 TPSA 123.9	✓ Ro5	✓ Clean	`CCCCCCCCCCCCNC(=O)C[C@@](O)(CC(=O)O)C(=O)O`
ZINC1772656721 ZINC	0.558	233.2 Da LogP 0.60 TPSA 75.6	✓ Ro5	✓ Clean	`C=C1C(=O)OC[C@H]1NC(=O)c1ccccc1O`
ZINC20023716 ZINC	0.541	228.3 Da LogP 1.72 TPSA 62.2	✓ Ro5	✓ Clean	`O=C(NCc1ccncc1)c1ccccc1O`
ZINC7345745 ZINC	0.541	245.3 Da LogP 2.46 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(NCc1ccc(F)cc1)c1ccccc1O`
ZINC5557697 ZINC	0.538	241.3 Da LogP 2.63 TPSA 49.3	✓ Ro5	✓ Clean	`Cc1ccc(C(=O)NCc2ccccc2)c(O)c1`
ZINC25422677 ZINC	0.537	257.3 Da LogP 2.33 TPSA 58.6	✓ Ro5	✓ Clean	`COc1cccc(CNC(=O)c2ccccc2O)c1`
ZINC247385486 ZINC	0.535	360.5 Da LogP 0.56 TPSA 136.0	✓ Ro5	✓ Clean	`O=C(CCCCCO)NCCC[C@H](NC(=O)CCCCCO)C(=O)O`
ZINC247385498 ZINC	0.535	360.5 Da LogP 0.56 TPSA 136.0	✓ Ro5	✓ Clean	`O=C(CCCCCO)NCCC[C@@H](NC(=O)CCCCCO)C(=O)O`
ZINC49992341 ZINC	0.535	334.4 Da LogP 1.37 TPSA 95.5	✓ Ro5	✓ Clean	`CNS(=O)(=O)Cc1cccc(CNC(=O)c2ccccc2O)c1`
ZINC69352214 ZINC	0.535	323.3 Da LogP 2.62 TPSA 67.8	✓ Ro5	✓ Clean	`COc1cc(CNC(=O)c2cccc(F)c2F)cc(OC)c1O`
ZINC78739079 ZINC	0.535	331.4 Da LogP 2.66 TPSA 77.0	✓ Ro5	✓ Clean	`COc1cc(CNC(=O)c2cccc(C)c2O)cc(OC)c1OC`
ZINC28394 ZINC	0.528	261.3 Da LogP 3.77 TPSA 29.1	✓ Ro5	✓ Clean	`O=C(NCc1ccccc1)c1cccc2ccccc12`
ZINC224745008 ZINC	0.526	243.3 Da LogP 2.03 TPSA 69.6	✓ Ro5	✓ Clean	`O=C(NCc1ccccc1)c1cc(O)ccc1O`
ZINC3346496 ZINC	0.526	277.3 Da LogP 3.48 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(NCc1ccccc1)c1cc2ccccc2cc1O`
ZINC72331769 ZINC	0.526	265.2 Da LogP 3.03 TPSA 29.1	✓ Ro5	✓ Clean	`O=C(NCc1cc(F)cc(F)c1)c1ccccc1F`
ZINC2748404 ZINC	0.525	434.4 Da LogP 3.36 TPSA 144.5	✓ Ro5	✓ Clean	`O=C(NCc1cccc(CNC(=O)c2ccccc2[N+](=O)[O-])c1)c1c…`
ZINC9530774 ZINC	0.525	257.3 Da LogP 2.33 TPSA 58.6	✓ Ro5	✓ Clean	`COc1cccc(C(=O)NCc2ccccc2)c1O`
ZINC1529628 ZINC	0.523	274.3 Da LogP -1.32 TPSA 165.6	1 viol.	✓ Clean	`N=C(N)NCCC[C@H](NC(=O)CCC(=O)O)C(=O)O`
ZINC2473029 ZINC	0.514	255.3 Da LogP 2.31 TPSA 66.4	✓ Ro5	✓ Clean	`O=C(O)c1ccccc1C(=O)NCc1ccccc1`
ZINC5601462 ZINC	0.514	344.4 Da LogP 3.55 TPSA 58.2	✓ Ro5	✓ Clean	`O=C(NCc1cccc(CNC(=O)c2ccccc2)c1)c1ccccc1`
ZINC1114209 ZINC	0.513	352.4 Da LogP 3.35 TPSA 84.5	✓ Ro5	✓ Clean	`Cc1occc1C(=O)NCc1cccc(CNC(=O)c2ccoc2C)c1`
ZINC5679315 ZINC	0.513	280.2 Da LogP 3.92 TPSA 29.1	✓ Ro5	✓ Clean	`O=C(NCc1cccc(Cl)c1)c1ccccc1Cl`
ZINC72331437 ZINC	0.513	281.7 Da LogP 3.55 TPSA 29.1	✓ Ro5	✓ Clean	`O=C(NCc1cc(F)cc(F)c1)c1ccccc1Cl`
ZINC13531922 ZINC	0.512	321.2 Da LogP -1.90 TPSA 198.5	1 viol.	✓ Clean	`O=C(O)CC[C@H](NC(=O)C(O)(CC(=O)O)CC(=O)O)C(=O)O`
ZINC247391861 ZINC	0.512	262.3 Da LogP -2.17 TPSA 136.0	✓ Ro5	✓ Clean	`O=C(CO)NCCCC[C@@H](NC(=O)CO)C(=O)O`
ZINC247391867 ZINC	0.512	262.3 Da LogP -2.17 TPSA 136.0	✓ Ro5	✓ Clean	`O=C(CO)NCCCC[C@H](NC(=O)CO)C(=O)O`
ZINC999458 ZINC	0.512	432.5 Da LogP 4.34 TPSA 76.7	✓ Ro5	✓ Clean	`CCOc1ccccc1C(=O)NCc1cccc(CNC(=O)c2ccccc2OCC)c1`
ZINC32914502 ZINC	0.511	356.4 Da LogP 2.12 TPSA 109.5	✓ Ro5	✓ Clean	`NS(=O)(=O)c1cccc(CNC(=O)c2ccc3ccccc3c2O)c1`
ZINC95350477 ZINC	0.511	329.4 Da LogP 3.34 TPSA 78.8	✓ Ro5	✓ Clean	`CC(C)(C)OCc1cccc(CNC(=O)c2ccc(O)cc2O)c1`
ZINC1114529 ZINC	0.500	372.5 Da LogP 4.16 TPSA 58.2	✓ Ro5	✓ Clean	`Cc1ccccc1C(=O)NCc1ccc(CNC(=O)c2ccccc2C)cc1`
ZINC12735689 ZINC	0.500	284.3 Da LogP 2.28 TPSA 78.4	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc(CNC(=O)c2ccccc2O)cc1`
ZINC14182162 ZINC	0.500	361.4 Da LogP 2.66 TPSA 75.3	✓ Ro5	✓ Clean	`COc1cc(CNC(=O)c2cccc(OC)c2OC)cc(OC)c1OC`
ZINC1643010 ZINC	0.500	259.3 Da LogP 1.73 TPSA 89.8	✓ Ro5	Alert	`O=C(NCc1ccccc1O)c1ccc(O)cc1O`
ZINC2383349774 ZINC	0.500	330.4 Da LogP 0.24 TPSA 165.6	1 viol.	✓ Clean	`N=C(N)NCCC[C@H](NC(=O)CCCCCCC(=O)O)C(=O)O`
ZINC2864482 ZINC	0.500	247.2 Da LogP 2.89 TPSA 29.1	✓ Ro5	✓ Clean	`O=C(NCc1ccccc1)c1cccc(F)c1F`
ZINC299515 ZINC	0.500	324.3 Da LogP 2.73 TPSA 84.5	✓ Ro5	✓ Clean	`O=C(NCc1cccc(CNC(=O)c2ccco2)c1)c1ccco1`
ZINC47276225 ZINC	0.500	326.4 Da LogP 2.15 TPSA 61.8	✓ Ro5	✓ Clean	`O=C(NCc1cccc(CN2CCOCC2)c1)c1ccccc1O`
ZINC52262 ZINC	0.500	257.3 Da LogP 2.33 TPSA 58.6	✓ Ro5	✓ Clean	`COc1ccc(CNC(=O)c2ccccc2O)cc1`
ZINC8987610 ZINC	0.500	271.3 Da LogP 2.64 TPSA 58.6	✓ Ro5	✓ Clean	`COc1cccc(C(=O)NCc2ccc(C)cc2)c1O`
ZINC9322571 ZINC	0.500	270.3 Da LogP 2.39 TPSA 52.6	✓ Ro5	Alert	`CN(C)c1ccc(CNC(=O)c2ccccc2O)cc1`

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 A0A0H3GUR6