KpATCC43816 Protein target profile

bacterially-derived sulfatase

Accession: VK055_4971

Gene: AIK83497.1 bds 3D evidence: AlphaFold DB model + ColabFold model Metabolism Not in network UniProt A0AAX1BS17

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Length 658

Pocket druggability (P2Rank · AlphaFold DB model) 0.934

Direct ligand evidence 0 52 total records

Functional annotation 1 EC 4 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

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: 0.9% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): N
DEG identity (%): 0.0 Higher values support similarity to known essential genes.

Structure confidence

ColabFold pLDDT: 93.52 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) 0.934

Structure A0AAX1BS17

Pocket Pocket 1

Druggability (FPocket) 0.93

Structure A0AAX1BS17

Pocket Pocket 40

ColabFold model

P2Rank 0.925 · Pocket 1

FPocket 0.584 · Pocket 22

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 41 / 4744 genomes with a hit

Prevalence 0.9%

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.

MKLNQIAKNLTLAGMLSSLSITAFAAAQQHDATPATREANQALYHKLPFADKTDFYNAHQGFIAPLPPAMLKGAQGNIIWDPAKYDFVKEGEKAPDTVNPSLWRQSQLLNIGGLFKVTDGVYQIRNLDLSNMTIIEGKTGITVIDPLLSAEPAKEALALYFAHRPKKPVVAVLFTHSHVDHYGGIRGVVDEADVKAGKVKIYAPAGFMEEAVSENIMAGTAMSRRASYMYGNLLKPNAKGQVGAGLGTTTSAGTVTLIPPTNYITHTGQQEVIDGLTYDFMMAPGSEAPSEMLWYIKEKKMIEAAEDVTHTLHNTYSLRGAKIRDPLAWSKYINAAIDRWGSDAEVIIAQHHWPTWGNDNIVKLMKGQRDMYRYINDQTLRMANLGMTRDEIAANFKLPDSLEKQWSSRGYYGSVSHDVKATYVFYLGWFDGNPATLDELPPEQTAKKFVEYMGGADAILQKAKADYQQGNYRWVAQVTSKIVFADPNNQQARHLEADALEQLGYQAEAGTWRNFYLTGAQELRNGVQKLPTPNTASPDTVRAMTPEMFFDYLGVHLNGEKAGAAKAVFNIDLGKDGGKYKLELENGVLNHTANAVADNADASISLSRDPLNKIILKQETLKQAEAQDMVKISGNGAKLDEMLSYMDTFAFWFNIVTP

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 4 GO

Subcellular localization

Localization: Unknown

Enzyme Commission (EC)

3.1.6.21

Gene Ontology (GO)

GO:0018909 The chemical reactions and pathways involving dodecyl sulfate, commonly found as sodium dodecyl sulfate (SDS), a component of a variety of synthetic surfactants.
GO:0046983 The formation of a protein dimer, a macromolecular structure consists of two noncovalently associated identical or nonidentical subunits.
GO:0018741 Catalysis of the reaction: a primary linear alkyl sulfate ester + H2O = a primary alcohol + H+ + sulfate.
GO:0046872 Binding to a metal ion.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

30 records

Show feature table

Start	End	DB	Term	Name
1	25	Phobius	SIGNAL_PEPTIDE	Signal peptide region
22	25	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
26	386	Gene3D	G3DSA:3.60.15.30	-
1	27	SignalP_EUK	SignalP-noTM	SignalP-noTM
388	526	Pfam	PF14863	Alkyl sulfatase dimerisation
388	526	InterPro	IPR029228	Alkyl sulfatase dimerisation domain
387	527	FunFam	G3DSA:1.25.40.880:FF:000001	SDS hydrolase SdsA1
113	357	CDD	cd07710	arylsulfatase_Sdsa1-like_MBL-fold
113	357	InterPro	IPR044097	Alkyl/aryl-sulfatase Bds1/ SdsA1 , MBL-fold
29	658	PANTHER	PTHR43223	ALKYL/ARYL-SULFATASE
1	25	SignalP_GRAM_POSITIVE	SignalP-TM	SignalP-TM
1	9	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
528	658	Gene3D	G3DSA:3.30.1050.10	-
528	658	InterPro	IPR036527	SCP2 sterol-binding domain superfamily
129	351	SMART	SM00849	Lactamase_B_5a
129	351	InterPro	IPR001279	Metallo-beta-lactamase
126	351	Pfam	PF00753	Metallo-beta-lactamase superfamily
126	351	InterPro	IPR001279	Metallo-beta-lactamase
536	658	SUPERFAMILY	SSF55718	SCP-like
536	658	InterPro	IPR036527	SCP2 sterol-binding domain superfamily
387	527	Gene3D	G3DSA:1.25.40.880	Alkyl sulfatase, dimerisation domain
387	527	InterPro	IPR038536	Alkyl/aryl-sulfatase, dimerisation domain superfamily
28	386	FunFam	G3DSA:3.60.15.30:FF:000001	Alkyl/aryl-sulfatase BDS1
28	530	SUPERFAMILY	SSF56281	Metallo-hydrolase/oxidoreductase
28	530	InterPro	IPR036866	Ribonuclease Z/Hydroxyacylglutathione hydrolase-like
534	658	Pfam	PF14864	Alkyl sulfatase C-terminal
534	658	InterPro	IPR029229	Alkyl sulfatase, C-terminal
1	25	SignalP_GRAM_NEGATIVE	SignalP-noTM	SignalP-noTM
10	21	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
26	658	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.

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

0.934

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Surrounding area

Pocket 2 P2Rank #2

0.887

Likely same site as FPocket 2 3.7 Å 16 shared residues 94% of smaller site

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Surrounding area

Pocket 3 P2Rank #3

0.434

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Surrounding area

Pocket 4 P2Rank #4

0.427

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Surrounding area

Pocket 5 P2Rank #5

0.387

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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 #40

0.93 Unusual size

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Surrounding area

Pocket 2 FPocket #2

0.711

Likely same site as P2Rank 2 3.7 Å 16 shared residues 94% of smaller site

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Surrounding area

Pocket 3 FPocket #28

0.243

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Surrounding area

Pocket 4 FPocket #36

0.214

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Surrounding area

Binding pockets · P2Rank

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

Pocket 1 P2Rank #1

0.925

Likely same site as FPocket 22 5.9 Å 19 shared residues 90% of smaller site

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Surrounding area

Pocket 2 P2Rank #2

0.775

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Surrounding area

Pocket 3 P2Rank #3

0.48

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Surrounding area

Pocket 4 P2Rank #4

0.376

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Surrounding area

Pocket 5 P2Rank #5

0.286

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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 #22

0.584

Likely same site as P2Rank 1 5.9 Å 19 shared residues 90% of smaller site

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Surrounding area

Pocket 2 FPocket #2

0.274

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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_A0AAX1BS17	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold VK055_4971	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.

52 records

Chemistry signal

Structural ligand evidence is available for this target.

Direct evidence 0 same-protein records

Transferred evidence 2 records from similar proteins

Structural ligands 2 0 loaded crystals

Measured bioactivity 0 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

1DB PDB via homolog 222.3 Da · LogP 3.01 · TPSA 54.4 Open detail RCSB PDB

1DO PDB via homolog Detail RCSB PDB

ZINC100019805 ZINC proposed compound · Tanimoto 1.000 Detail ZINC

ZINC1625794 ZINC proposed compound · Tanimoto 1.000 Detail ZINC

ZINC1644076 ZINC proposed compound · Tanimoto 1.000 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
1DB RCSB PDB	2CFU	Q9I5I9	222.3 Da LogP 3.01 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCCS(=O)(=O)O`
1DO RCSB PDB	2CFZ	Q9I5I9	186.3 Da LogP 3.90 TPSA 20.2	✓ Ro5	✓ Clean	`CCCCCCCCCCCCO`

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
ZINC100019805 ZINC	1.000	292.5 Da LogP 4.97 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCS(=O)(=O)O`
ZINC1625794 ZINC	1.000	264.4 Da LogP 4.19 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCS(=O)(=O)O`
ZINC1644076 ZINC	1.000	214.4 Da LogP 4.68 TPSA 20.2	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCO`
ZINC1651926 ZINC	1.000	250.4 Da LogP 3.80 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCS(=O)(=O)O`
ZINC1680803 ZINC	1.000	200.4 Da LogP 4.29 TPSA 20.2	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCO`
ZINC1843748 ZINC	1.000	222.3 Da LogP 3.01 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCCS(=O)(=O)O`
ZINC2515939 ZINC	1.000	236.4 Da LogP 3.41 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCS(=O)(=O)O`
ZINC42921009 ZINC	1.000	278.5 Da LogP 4.58 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCS(=O)(=O)O`
ZINC80135680 ZINC	1.000	208.3 Da LogP 2.62 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCS(=O)(=O)O`
ZINC5113156 ZINC	0.722	246.3 Da LogP 0.32 TPSA 108.7	✓ Ro5	✓ Clean	`O=S(=O)(O)CCCCCCS(=O)(=O)O`
ZINC2149802 ZINC	0.684	210.4 Da LogP 3.90 TPSA 20.2	✓ Ro5	✓ Clean	`CCCCCCC#CCCCCCCO`
ZINC2555300 ZINC	0.684	238.4 Da LogP 4.68 TPSA 20.2	✓ Ro5	✓ Clean	`CCCCCCC#CCCCCCCCCO`
ZINC2579260 ZINC	0.684	238.4 Da LogP 4.68 TPSA 20.2	✓ Ro5	✓ Clean	`CCCCCCCCC#CCCCCCCO`
ZINC59724910 ZINC	0.684	212.4 Da LogP 4.46 TPSA 20.2	✓ Ro5	✓ Clean	`CCCCCCCC/C=C/CCCCO`
ZINC59724924 ZINC	0.684	212.4 Da LogP 4.46 TPSA 20.2	✓ Ro5	✓ Clean	`CCCCCCCC/C=C\CCCCO`
ZINC59724927 ZINC	0.684	212.4 Da LogP 4.46 TPSA 20.2	✓ Ro5	✓ Clean	`CCCCCC/C=C\CCCCCCO`
ZINC95831576 ZINC	0.684	230.4 Da LogP 3.92 TPSA 29.5	✓ Ro5	✓ Clean	`CCCCCCCCCCOCCCCO`
ZINC1763010 ZINC	0.667	218.3 Da LogP -0.46 TPSA 108.7	✓ Ro5	✓ Clean	`O=S(=O)(O)CCCCS(=O)(=O)O`
ZINC14880434 ZINC	0.654	336.6 Da LogP 4.26 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)O`
ZINC2384686 ZINC	0.654	280.5 Da LogP 2.70 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCC[N+](C)(C)CCCS(=O)(=O)O`
ZINC58541260 ZINC	0.654	308.5 Da LogP 3.48 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)O`
ZINC100244447 ZINC	0.619	276.5 Da LogP 4.04 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCC[S@@](=O)CCCCCCCO`
ZINC100244449 ZINC	0.619	276.5 Da LogP 4.04 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCC[S@](=O)CCCCCCCO`
ZINC20231719 ZINC	0.619	234.4 Da LogP 3.56 TPSA 34.1	✓ Ro5	✓ Clean	`CCCCCCS(=O)(=O)CCCCCC`
ZINC2166283 ZINC	0.619	262.5 Da LogP 4.34 TPSA 34.1	✓ Ro5	✓ Clean	`CCCCCCCCS(=O)(=O)CCCCCC`
ZINC98008412 ZINC	0.619	250.4 Da LogP 2.53 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCS(=O)(=O)CCCCO`
ZINC98008413 ZINC	0.619	234.4 Da LogP 2.87 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCC[S@@](=O)CCCCO`
ZINC98008414 ZINC	0.619	234.4 Da LogP 2.87 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCC[S@](=O)CCCCO`
ZINC104242223 ZINC	0.615	322.5 Da LogP 4.59 TPSA 63.6	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCOCCS(=O)(=O)O`
ZINC14771652 ZINC	0.615	216.4 Da LogP 3.26 TPSA 40.5	✓ Ro5	✓ Clean	`OCCCCCCCCCCCCCO`
ZINC15269439 ZINC	0.615	272.5 Da LogP 4.82 TPSA 40.5	✓ Ro5	✓ Clean	`OCCCCCCCCCCCCCCCCCO`
ZINC1574339 ZINC	0.615	202.3 Da LogP 2.87 TPSA 40.5	✓ Ro5	✓ Clean	`OCCCCCCCCCCCCO`
ZINC1589373 ZINC	0.615	238.3 Da LogP 2.25 TPSA 63.6	✓ Ro5	✓ Clean	`CCCCCCCCOCCS(=O)(=O)O`
ZINC4202510 ZINC	0.615	230.4 Da LogP 3.65 TPSA 40.5	✓ Ro5	✓ Clean	`OCCCCCCCCCCCCCCO`
ZINC4521552 ZINC	0.615	258.4 Da LogP 4.43 TPSA 40.5	✓ Ro5	✓ Clean	`OCCCCCCCCCCCCCCCCO`
ZINC4600152 ZINC	0.615	244.4 Da LogP 4.04 TPSA 40.5	✓ Ro5	✓ Clean	`OCCCCCCCCCCCCCCCO`
ZINC100245871 ZINC	0.600	232.4 Da LogP 4.24 TPSA 20.2	✓ Ro5	✓ Clean	`CCCCCCCCCCSCCCO`
ZINC1682375 ZINC	0.600	215.4 Da LogP 3.05 TPSA 23.5	✓ Ro5	✓ Clean	`CCCCN(CCCC)CCCCCO`
ZINC2009358 ZINC	0.600	212.4 Da LogP 4.46 TPSA 20.2	✓ Ro5	✓ Clean	`CCCC/C=C/CCCCCCCCO`
ZINC2555306 ZINC	0.600	238.4 Da LogP 4.68 TPSA 20.2	✓ Ro5	✓ Clean	`CCCCC#CCCCCCCCCCCO`
ZINC2555345 ZINC	0.600	210.4 Da LogP 3.90 TPSA 20.2	✓ Ro5	✓ Clean	`CCCCC#CCCCCCCCCO`
ZINC4409966 ZINC	0.600	257.5 Da LogP 4.22 TPSA 23.5	✓ Ro5	✓ Clean	`CCCCN(CCCC)CCCCCCCCO`
ZINC4409972 ZINC	0.600	271.5 Da LogP 4.61 TPSA 23.5	✓ Ro5	✓ Clean	`CCCCN(CCCC)CCCCCCCCCO`
ZINC4528894 ZINC	0.600	212.4 Da LogP 4.46 TPSA 20.2	✓ Ro5	✓ Clean	`CCCC/C=C\CCCCCCCCO`
ZINC59545536 ZINC	0.600	258.4 Da LogP 4.70 TPSA 29.5	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCOCCCO`
ZINC104156515 ZINC	0.591	283.5 Da LogP 4.80 TPSA 42.2	✓ Ro5	✓ Clean	`CCCCCCCC[C@H]1N[C@H]1CCCCCCCCO`
ZINC104156523 ZINC	0.591	283.5 Da LogP 4.80 TPSA 42.2	✓ Ro5	✓ Clean	`CCCCCCCC[C@H]1N[C@@H]1CCCCCCCCO`
ZINC104156528 ZINC	0.591	283.5 Da LogP 4.80 TPSA 42.2	✓ Ro5	✓ Clean	`CCCCCCCC[C@@H]1N[C@@H]1CCCCCCCCO`
ZINC1595574 ZINC	0.591	234.4 Da LogP 3.56 TPSA 34.1	✓ Ro5	✓ Clean	`CCCCCCCCS(=O)(=O)CCCC`
ZINC1595597 ZINC	0.591	220.4 Da LogP 3.17 TPSA 34.1	✓ Ro5	✓ Clean	`CCCCCCCCCCS(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.

Cross-references

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

Sequence

UniProt A0AAX1BS17