Protein profile

PA2098

esterase

Genome: NC_002516.2

Gene: PA2098 Structure source: AlphaFold UniProt Q9I217

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Amino acids 309

Annotations 2

Features 12

PDB binders 6

Druggability 0.882

Overview

Basic information about this protein and its source genome.

Accession: PA2098
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA2098
Status: annotated
Amino acids: 309
Structure source: AlphaFold

GO:0004806 Catalysis of the reaction: a triacylglycerol + H2O = a diacylglycerol + a fatty acid + H+. GO:0016787 Catalysis of the hydrolysis of various bonds, e.g. C-O, C-N, C-C, phosphoric anhydride bonds, etc.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 39.167
Human E-value: 2.26e-12
Gut microbiome off-target: hit
Essential (DEG): N
Localization: Cytoplasmic

Selected Druggability evidence

Selected Druggability is the FPocket score chosen for ranking using the curated structure priority. The 3D viewer may show a different loaded structure, so its visible pockets can differ.

FPocket 0.882

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 GO

Gene Ontology (GO)

GO:0004806 Catalysis of the reaction: a triacylglycerol + H2O = a diacylglycerol + a fatty acid + H+.
GO:0016787 Catalysis of the hydrolysis of various bonds, e.g. C-O, C-N, C-C, phosphoric anhydride bonds, etc.

Sequence Features

Domain/signature hits from InterPro and related databases.

12 records

Show feature table

Start	End	DB	Term	Name
76	276	Pfam	PF07859	alpha/beta hydrolase fold
76	276	InterPro	IPR013094	Alpha/beta hydrolase fold-3
76	92	ProSitePatterns	PS01173	Lipolytic enzymes "G-D-X-G" family, putative histidine active site.
76	92	InterPro	IPR002168	Lipase, GDXG, putative histidine active site
29	305	Gene3D	G3DSA:3.40.50.1820	alpha/beta hydrolase
29	305	InterPro	IPR029058	Alpha/Beta hydrolase fold
1	11	SignalP_EUK	SignalP-noTM	SignalP-noTM
72	301	PANTHER	PTHR48081	AB HYDROLASE SUPERFAMILY PROTEIN C4A8.06C
48	296	SUPERFAMILY	SSF53474	alpha/beta-Hydrolases
48	296	InterPro	IPR029058	Alpha/Beta hydrolase fold
144	156	ProSitePatterns	PS01174	Lipolytic enzymes "G-D-X-G" family, putative serine active site.
144	156	InterPro	IPR033140	Lipase, GDXG, putative serine active site

3D Structure

Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; predicted models typically cover the full protein.

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Structural evidence

0 + 1

Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold PA2098	AlphaFold	—	—	full sequence	—	Viewing

Pocket details FPocket · P2Rank — toggle visibility and zoom from here, or open full viewer

Pockets (FPOCKET)

Showing top-ranked FPocket candidates by druggability. Druggability is color-coded: high (0.7 or higher), medium (0.4 to 0.69), low (below 0.4).

FPOCKET	Sticks	Spheres	Surfaces	Druggability	Labels	Zoom	Positions
1				0.882

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.

58 records

Highest-confidence structural evidence: ligands co-crystallized with this exact protein. If the source PDB is loaded in TPW, 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
FDS	7AUY	A0A8I3AZT7	334.3 Da LogP 4.08 TPSA 87.0	✓ Ro5	✓ Clean	`c1ccc(c(c1)C2c3ccc(cc3Oc4c2ccc(c4)O)O)C(=O)O`
HDS	1QZ3	Q7SIG1	306.5 Da LogP 5.36 TPSA 54.4	1 viol.	✓ Clean	`CCCCCCCCCCCCCCCCS(=O)(=O)O`
NPO	7ATF	A0A8I3AZT7	139.1 Da LogP 1.30 TPSA 63.4	✓ Ro5	✓ Clean	`c1cc(ccc1[N+](=O)[O-])O`
NPX	7AT3	A0A8I3AZT7	230.3 Da LogP 3.04 TPSA 46.5	✓ Ro5	✓ Clean	`C[C@H](c1ccc2cc(ccc2c1)OC)C(=O)O`
RXH	7ATD	A0A8I3AZT8	244.3 Da LogP 3.12 TPSA 35.5	✓ Ro5	✓ Clean	`C[C@@H](c1ccc2cc(ccc2c1)OC)C(=O)OC`
RXK	7ATQ	A0A8I3AZT7	128.2 Da LogP 1.65 TPSA 37.3	✓ Ro5	✓ Clean	`C1CCC(CC1)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	P95125	—	296.4 Da LogP 2.51 TPSA 58.6	✓ Ro5	✓ Clean	`O=C(Oc1nsnc1N1CCCCC1)N1CCCCC1`
CHEMBL4104095	P9WK85	—	320.4 Da LogP 2.37 TPSA 58.6	✓ Ro5	✓ Clean	`C#CC1CCN(C(=O)Oc2nsnc2N2CCCCC2)CC1`

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	1.000	292.5 Da LogP 4.97 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCS(=O)(=O)O`
ZINC105216	1.000	230.3 Da LogP 3.04 TPSA 46.5	✓ Ro5	✓ Clean	`COc1ccc2cc([C@H](C)C(=O)O)ccc2c1`
ZINC1625794	1.000	264.4 Da LogP 4.19 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCS(=O)(=O)O`
ZINC1651926	1.000	250.4 Da LogP 3.80 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCS(=O)(=O)O`
ZINC1843748	1.000	222.3 Da LogP 3.01 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCCS(=O)(=O)O`
ZINC21986245	1.000	244.3 Da LogP 3.12 TPSA 35.5	✓ Ro5	✓ Clean	`COC(=O)[C@@H](C)c1ccc2cc(OC)ccc2c1`
ZINC21986247	1.000	244.3 Da LogP 3.12 TPSA 35.5	✓ Ro5	✓ Clean	`COC(=O)[C@H](C)c1ccc2cc(OC)ccc2c1`
ZINC2515939	1.000	236.4 Da LogP 3.41 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCS(=O)(=O)O`
ZINC42921009	1.000	278.5 Da LogP 4.58 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCS(=O)(=O)O`
ZINC4521338	1.000	212.3 Da LogP 3.99 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)C1CCCCCCCCCCC1`
ZINC49048730	1.000	296.4 Da LogP 2.51 TPSA 58.6	✓ Ro5	✓ Clean	`O=C(Oc1nsnc1N1CCCCC1)N1CCCCC1`
ZINC5847030	1.000	334.3 Da LogP 4.08 TPSA 87.0	✓ Ro5	✓ Clean	`O=C(O)c1ccccc1C1c2ccc(O)cc2Oc2cc(O)ccc21`
ZINC80135680	1.000	208.3 Da LogP 2.62 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCS(=O)(=O)O`
ZINC26892174	0.938	244.3 Da LogP 3.12 TPSA 35.5	✓ Ro5	✓ Clean	`COC(=O)[C@@H](C)c1ccc2ccc(OC)cc2c1`
ZINC1507107	0.857	215.2 Da LogP 2.97 TPSA 63.4	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(-c2ccc(O)cc2)cc1`
ZINC152137	0.816	298.4 Da LogP 1.36 TPSA 67.8	✓ Ro5	✓ Clean	`O=C(Oc1nsnc1N1CCOCC1)N1CCCCC1`
ZINC795230	0.816	298.4 Da LogP 1.36 TPSA 67.8	✓ Ro5	✓ Clean	`O=C(Oc1nsnc1N1CCCCC1)N1CCOCC1`
ZINC5029952	0.813	200.2 Da LogP 1.74 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)C1CCCC(C(=O)O)CCC1`
ZINC614507	0.789	284.3 Da LogP 0.97 TPSA 67.8	✓ Ro5	✓ Clean	`O=C(Oc1nsnc1N1CCOCC1)N1CCCC1`
ZINC4557093	0.786	348.4 Da LogP 4.38 TPSA 76.0	✓ Ro5	✓ Clean	`COc1ccc2c(c1)Oc1cc(O)ccc1[C@@H]2c1ccccc1C(=O)O`
ZINC4557094	0.786	348.4 Da LogP 4.38 TPSA 76.0	✓ Ro5	✓ Clean	`COc1ccc2c(c1)Oc1cc(O)ccc1[C@H]2c1ccccc1C(=O)O`
ZINC34429686	0.771	272.3 Da LogP 3.90 TPSA 35.5	✓ Ro5	✓ Clean	`COc1ccc2cc([C@H](C)C(=O)OC(C)C)ccc2c1`
ZINC34429687	0.771	272.3 Da LogP 3.90 TPSA 35.5	✓ Ro5	✓ Clean	`COc1ccc2cc([C@@H](C)C(=O)OC(C)C)ccc2c1`
ZINC32222798	0.765	229.3 Da LogP 2.44 TPSA 52.3	✓ Ro5	✓ Clean	`COc1ccc2cc([C@H](C)C(N)=O)ccc2c1`
ZINC100009138	0.750	243.2 Da LogP 3.72 TPSA 88.1	✓ Ro5	Alert	`O=[N+]([O-])c1ccc(/N=N\c2ccc(O)cc2)cc1`
ZINC100009140	0.750	243.2 Da LogP 3.72 TPSA 88.1	✓ Ro5	Alert	`O=[N+]([O-])c1ccc(/N=N/c2ccc(O)cc2)cc1`
ZINC103450	0.750	258.3 Da LogP 3.52 TPSA 35.5	✓ Ro5	✓ Clean	`CCOC(=O)[C@@H](C)c1ccc2cc(OC)ccc2c1`
ZINC103452	0.750	258.3 Da LogP 3.52 TPSA 35.5	✓ Ro5	✓ Clean	`CCOC(=O)[C@H](C)c1ccc2cc(OC)ccc2c1`
ZINC13836765	0.750	247.3 Da LogP 3.45 TPSA 63.4	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(Sc2ccc(O)cc2)cc1`
ZINC1562026	0.750	229.2 Da LogP 2.89 TPSA 63.4	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(Cc2ccc(O)cc2)cc1`
ZINC189331	0.750	279.3 Da LogP 2.13 TPSA 97.5	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(S(=O)(=O)c2ccc(O)cc2)cc1`
ZINC1911545360	0.750	241.2 Da LogP 3.47 TPSA 63.4	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(C=Cc2ccc(O)cc2)cc1`
ZINC225426	0.750	241.2 Da LogP 3.47 TPSA 63.4	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(/C=C/c2ccc(O)cc2)cc1`
ZINC254392989	0.750	243.2 Da LogP 3.72 TPSA 88.1	✓ Ro5	Alert	`O=[N+]([O-])c1ccc(N=Nc2ccc(O)cc2)cc1`
ZINC32848446	0.750	259.3 Da LogP 2.63 TPSA 47.6	✓ Ro5	✓ Clean	`CONC(=O)[C@@H](C)c1ccc2cc(OC)ccc2c1`
ZINC32848448	0.750	259.3 Da LogP 2.63 TPSA 47.6	✓ Ro5	✓ Clean	`CONC(=O)[C@H](C)c1ccc2cc(OC)ccc2c1`
ZINC33246164	0.750	241.2 Da LogP 3.47 TPSA 63.4	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(/C=C\c2ccc(O)cc2)cc1`
ZINC34346888	0.750	286.4 Da LogP 4.29 TPSA 35.5	✓ Ro5	✓ Clean	`COc1ccc2cc([C@H](C)C(=O)OC(C)(C)C)ccc2c1`
ZINC34346889	0.750	286.4 Da LogP 4.29 TPSA 35.5	✓ Ro5	✓ Clean	`COc1ccc2cc([C@@H](C)C(=O)OC(C)(C)C)ccc2c1`
ZINC370769	0.750	231.2 Da LogP 3.09 TPSA 72.6	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(Oc2ccc(O)cc2)cc1`
ZINC38237571	0.750	243.2 Da LogP 2.53 TPSA 80.4	✓ Ro5	✓ Clean	`O=C(c1ccc(O)cc1)c1ccc([N+](=O)[O-])cc1`
ZINC8419013	0.750	230.2 Da LogP 3.04 TPSA 75.4	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(Nc2ccc(O)cc2)cc1`
ZINC113439	0.735	230.3 Da LogP 3.04 TPSA 46.5	✓ Ro5	✓ Clean	`COc1ccc2cc([C@@H](C)C(=O)O)ccc2c1`
ZINC34017205	0.735	214.3 Da LogP 3.12 TPSA 26.3	✓ Ro5	✓ Clean	`COC(=O)[C@@H](C)c1ccc2ccccc2c1`
ZINC34017206	0.735	214.3 Da LogP 3.12 TPSA 26.3	✓ Ro5	✓ Clean	`COC(=O)[C@H](C)c1ccc2ccccc2c1`
ZINC28106903	0.722	245.3 Da LogP 2.46 TPSA 58.6	✓ Ro5	✓ Clean	`COc1ccc2cc([C@@H](C)C(=O)NO)ccc2c1`
ZINC28106909	0.722	245.3 Da LogP 2.46 TPSA 58.6	✓ Ro5	✓ Clean	`COc1ccc2cc([C@H](C)C(=O)NO)ccc2c1`
ZINC5113156	0.722	246.3 Da LogP 0.32 TPSA 108.7	✓ Ro5	✓ Clean	`O=S(=O)(O)CCCCCCS(=O)(=O)O`
ZINC32210518	0.714	230.3 Da LogP 2.82 TPSA 46.5	✓ Ro5	✓ Clean	`COC(=O)[C@@H](C)c1ccc2cc(O)ccc2c1`
ZINC3953926	0.714	302.3 Da LogP 4.67 TPSA 46.5	✓ Ro5	✓ Clean	`O=C(O)c1ccccc1C1c2ccccc2Oc2ccccc21`

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.