KpATCC43816 Protein target profile

alpha/beta hydrolase fold-3 domain protein

Accession: VK055_3288

Gene: AIK81849.1 3D evidence: AlphaFold DB model + ColabFold model Metabolism Not in network UniProt A0A0C7K7C2

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Length 305

Pocket druggability (P2Rank · AlphaFold DB model) 0.857

Direct ligand evidence 0 54 total records

Functional annotation 1 EC 1 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 0.86. Structure available AlphaFold DB model + ColabFold model Ligand evidence via structure/bioactivity 3 structural and 1 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 (%): 37.607 Lower values reduce human off-target concern.
Human E-value: 2.15e-14
Gut microbiome similarity: 1.2% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): N
DEG identity (%): 36.242 Higher values support similarity to known essential genes.

Structure confidence

ColabFold pLDDT: 97.18 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) 0.857

Structure A0A0C7K7C2

Pocket Pocket 1

Druggability (FPocket) 0.662

Structure A0A0C7K7C2

Pocket Pocket 2

ColabFold model

P2Rank 0.871 · Pocket 1

FPocket 0.747 · Pocket 2

Core conservation Accessory gene

Roary core

CoreCruncher accessory

Gut microbiome 55 / 4744 genomes with a hit

Prevalence 1.2%

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.

MALEKGIASLVEAFIAAGRPSSRDQHIDDRRAGYIASAVLAGETETRVRVEDITLEGMHFRVVSPPTADGLLPTLIYYHGGCFVSGGFTTHDNQLRQLAMFSGCRVIAVQYRLAPEHTFPAAHDDAEQGVMIIHRHAEQLGVDASRITLAGDSAGGHLALVTALRLKAAGTWQPAQLILIYPMLDATASMASYASNGEDYIITRDTLLSGYEMYLAATPATHPDASPLWREDFHGLPPVHILTAEFDPLRDEGEVLYRRLTEQGVESSCQRYLGVIHGFFQLGGVSNAARDAMRDIAWRVASPGR

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 1 GO

Subcellular localization

Localization: Cytoplasmic

Enzyme Commission (EC)

3.1.1.-

Gene Ontology (GO)

GO:0016787 Catalysis of the hydrolysis of various bonds, e.g. C-O, C-N, C-C, phosphoric anhydride bonds, etc.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

10 records

Show feature table

Start	End	DB	Term	Name
147	159	ProSitePatterns	PS01174	Lipolytic enzymes "G-D-X-G" family, putative serine active site.
147	159	InterPro	IPR033140	Lipase, GDXG, putative serine active site
75	280	Pfam	PF07859	alpha/beta hydrolase fold
75	280	InterPro	IPR013094	Alpha/beta hydrolase fold-3
1	302	Gene3D	G3DSA:3.40.50.1820	alpha/beta hydrolase
1	302	InterPro	IPR029058	Alpha/Beta hydrolase fold
23	297	SUPERFAMILY	SSF53474	alpha/beta-Hydrolases
23	297	InterPro	IPR029058	Alpha/Beta hydrolase fold
1	302	FunFam	G3DSA:3.40.50.1820:FF:000089	Alpha/beta hydrolase
58	297	PANTHER	PTHR48081	AB HYDROLASE SUPERFAMILY PROTEIN C4A8.06C

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

0.857

Likely same site as FPocket 2 1.4 Å 18 shared residues 90% of smaller site

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Surrounding area

Pocket 2 P2Rank #2

0.007

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Surrounding area

Pocket 3 P2Rank #3

0.005

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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 #2

0.662 Unusual size

Likely same site as P2Rank 1 1.4 Å 18 shared residues 90% of smaller site

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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

0.871

Likely same site as FPocket 2 0.8 Å 21 shared residues 100% of smaller site

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Surrounding area

Pocket 2 P2Rank #2

0.034

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Surrounding area

Pocket 3 P2Rank #3

0.005

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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_A0A0C7K7C2	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold VK055_3288	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 and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 4 records from similar proteins

Structural ligands 3 0 loaded crystals

Measured bioactivity 1 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

DEP PDB via homolog 138.1 Da · LogP 1.45 · TPSA 35.5 Open detail RCSB PDB

HDS PDB via homolog Detail RCSB PDB

S2T PDB via homolog Detail RCSB PDB

CHEMBL1085857 ChEMBL via homolog Detail ChEMBL

ZINC100019805 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
DEP RCSB PDB	3AIL	Q976W8	138.1 Da LogP 1.45 TPSA 35.5	✓ Ro5	✓ Clean	`CCOP(=O)OCC`
HDS RCSB PDB	1QZ3	Q7SIG1	306.5 Da LogP 5.36 TPSA 54.4	1 viol.	✓ Clean	`CCCCCCCCCCCCCCCCS(=O)(=O)O`
S2T RCSB PDB	4OB6	L7PYQ2	228.6 Da LogP 2.03 TPSA 63.6	✓ Ro5	✓ Clean	`CC(=O)O[C@@H](c1ccccc1Cl)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).

Ligand	UniProt (homolog)	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
CHEMBL1085857 ChEMBL	P71668	—	296.4 Da LogP 2.51 TPSA 58.6	✓ Ro5	✓ Clean	`O=C(Oc1nsnc1N1CCCCC1)N1CCCCC1`

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`
ZINC1651926 ZINC	1.000	250.4 Da LogP 3.80 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCS(=O)(=O)O`
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`
ZINC49048730 ZINC	1.000	296.4 Da LogP 2.51 TPSA 58.6	✓ Ro5	✓ Clean	`O=C(Oc1nsnc1N1CCCCC1)N1CCCCC1`
ZINC80135680 ZINC	1.000	208.3 Da LogP 2.62 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCS(=O)(=O)O`
ZINC152137 ZINC	0.816	298.4 Da LogP 1.36 TPSA 67.8	✓ Ro5	✓ Clean	`O=C(Oc1nsnc1N1CCOCC1)N1CCCCC1`
ZINC795230 ZINC	0.816	298.4 Da LogP 1.36 TPSA 67.8	✓ Ro5	✓ Clean	`O=C(Oc1nsnc1N1CCCCC1)N1CCOCC1`
ZINC614507 ZINC	0.789	284.3 Da LogP 0.97 TPSA 67.8	✓ Ro5	✓ Clean	`O=C(Oc1nsnc1N1CCOCC1)N1CCCC1`
ZINC5113156 ZINC	0.722	246.3 Da LogP 0.32 TPSA 108.7	✓ Ro5	✓ Clean	`O=S(=O)(O)CCCCCCS(=O)(=O)O`
ZINC59434367 ZINC	0.697	200.6 Da LogP 2.11 TPSA 46.5	✓ Ro5	✓ Clean	`CO[C@H](C(=O)O)c1ccccc1Cl`
ZINC59434369 ZINC	0.697	200.6 Da LogP 2.11 TPSA 46.5	✓ Ro5	✓ Clean	`CO[C@@H](C(=O)O)c1ccccc1Cl`
ZINC37002 ZINC	0.692	300.3 Da LogP 0.21 TPSA 77.0	✓ Ro5	✓ Clean	`O=C(Oc1nsnc1N1CCOCC1)N1CCOCC1`
ZINC1599906 ZINC	0.667	295.2 Da LogP 4.65 TPSA 26.3	✓ Ro5	✓ Clean	`CC(=O)OC(c1ccccc1Cl)c1ccccc1Cl`
ZINC1763010 ZINC	0.667	218.3 Da LogP -0.46 TPSA 108.7	✓ Ro5	✓ Clean	`O=S(=O)(O)CCCCS(=O)(=O)O`
ZINC159682605 ZINC	0.657	214.6 Da LogP 2.50 TPSA 46.5	✓ Ro5	✓ Clean	`CCO[C@H](C(=O)O)c1ccccc1Cl`
ZINC159682744 ZINC	0.657	214.6 Da LogP 2.50 TPSA 46.5	✓ Ro5	✓ Clean	`CCO[C@@H](C(=O)O)c1ccccc1Cl`
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`
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`
ZINC104242223 ZINC	0.615	322.5 Da LogP 4.59 TPSA 63.6	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCOCCS(=O)(=O)O`
ZINC1589373 ZINC	0.615	238.3 Da LogP 2.25 TPSA 63.6	✓ Ro5	✓ Clean	`CCCCCCCCOCCS(=O)(=O)O`
ZINC1689862 ZINC	0.611	302.0 Da LogP 4.31 TPSA 26.3	✓ Ro5	✓ Clean	`CC(=O)O[C@@H](c1ccccc1Cl)C(Cl)(Cl)Cl`
ZINC2044228 ZINC	0.611	302.0 Da LogP 4.31 TPSA 26.3	✓ Ro5	✓ Clean	`CC(=O)O[C@H](c1ccccc1Cl)C(Cl)(Cl)Cl`
ZINC12136886 ZINC	0.600	243.3 Da LogP 0.99 TPSA 75.5	✓ Ro5	✓ Clean	`O=C(O)COc1nsnc1N1CCCCC1`
ZINC85394202 ZINC	0.600	257.3 Da LogP 1.38 TPSA 75.5	✓ Ro5	✓ Clean	`O=C(O)COc1nsnc1N1CCCCCC1`
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`
ZINC5225211 ZINC	0.579	204.2 Da LogP -0.85 TPSA 108.7	✓ Ro5	✓ Clean	`O=S(=O)(O)CCCS(=O)(=O)O`
ZINC85394166 ZINC	0.575	229.3 Da LogP 0.60 TPSA 75.5	✓ Ro5	✓ Clean	`O=C(O)COc1nsnc1N1CCCC1`
ZINC1690090 ZINC	0.571	206.4 Da LogP 2.78 TPSA 34.1	✓ Ro5	✓ Clean	`CCCCCS(=O)(=O)CCCCC`
ZINC59471161 ZINC	0.565	265.4 Da LogP 2.73 TPSA 80.4	✓ Ro5	✓ Clean	`NCCCCCCCCCCCCS(=O)(=O)O`
ZINC6597438 ZINC	0.565	380.5 Da LogP 4.87 TPSA 58.6	✓ Ro5	✓ Clean	`O=C(Oc1nsnc1N1CCCCC1)N(c1ccccc1)c1ccccc1`
ZINC100310228 ZINC	0.560	334.6 Da LogP 4.87 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCCS(=O)(=O)CCO`
ZINC101020164 ZINC	0.560	292.5 Da LogP 3.70 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCS(=O)(=O)CCCO`
ZINC1732769 ZINC	0.560	222.3 Da LogP 1.75 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCS(=O)(=O)CCO`
ZINC98008412 ZINC	0.560	250.4 Da LogP 2.53 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCS(=O)(=O)CCCCO`
ZINC98008415 ZINC	0.560	236.4 Da LogP 2.14 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCS(=O)(=O)CCCO`
ZINC84018942 ZINC	0.556	228.6 Da LogP 2.03 TPSA 63.6	✓ Ro5	✓ Clean	`CC(=O)O[C@H](C(=O)O)c1ccc(Cl)cc1`
ZINC84018945 ZINC	0.556	228.6 Da LogP 2.03 TPSA 63.6	✓ Ro5	✓ Clean	`CC(=O)O[C@@H](C(=O)O)c1ccc(Cl)cc1`
ZINC442054 ZINC	0.543	240.7 Da LogP 1.61 TPSA 58.2	✓ Ro5	✓ Clean	`CC(=O)NC(NC(C)=O)c1ccccc1Cl`
ZINC147863759 ZINC	0.541	235.1 Da LogP 2.77 TPSA 46.5	✓ Ro5	✓ Clean	`CO[C@H](C(=O)O)c1cccc(Cl)c1Cl`
ZINC147863982 ZINC	0.541	235.1 Da LogP 2.77 TPSA 46.5	✓ Ro5	✓ Clean	`CO[C@@H](C(=O)O)c1cccc(Cl)c1Cl`
ZINC2895764 ZINC	0.533	279.4 Da LogP 2.13 TPSA 83.5	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)NCCS(=O)(=O)O`
ZINC59696283 ZINC	0.533	363.6 Da LogP 4.47 TPSA 83.5	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O`
ZINC95669587 ZINC	0.533	308.4 Da LogP 3.34 TPSA 80.7	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)OCCS(=O)(=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 A0A0C7K7C2

Chemistry

ChEMBL CHEMBL1085857