Protein profile

PA3586

hydrolase

Genome: NC_002516.2

Gene: PA3586 Structure source: AlphaFold UniProt Q9HY40

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Amino acids 328

Annotations 2

Features 15

PDB binders 7

Druggability 0.916

Overview

Basic information about this protein and its source genome.

Accession: PA3586
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA3586
Status: annotated
Amino acids: 328
Structure source: AlphaFold

GO:0004806 Catalysis of the reaction: a triacylglycerol + H2O = a diacylglycerol + a fatty acid + H+. GO:0046503 The chemical reactions and pathways resulting in the breakdown of glycerolipids, any lipid with a glycerol backbone.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 26.014
Human E-value: 3.31e-09
Gut microbiome off-target: hit
Essential (DEG): N
Localization: Unknown

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 0.916

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:0046503 The chemical reactions and pathways resulting in the breakdown of glycerolipids, any lipid with a glycerol backbone.

Sequence Features

Domain/signature hits from InterPro and related databases.

15 records

Show feature table

Start	End	DB	Term	Name
28	319	Gene3D	G3DSA:3.40.50.1820	alpha/beta hydrolase
28	319	InterPro	IPR029058	Alpha/Beta hydrolase fold
25	320	PANTHER	PTHR43433	HYDROLASE, ALPHA/BETA FOLD FAMILY PROTEIN
19	328	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
1	18	SignalP_GRAM_NEGATIVE	SignalP-noTM	SignalP-noTM
1	18	Phobius	SIGNAL_PEPTIDE	Signal peptide region
1	20	SignalP_EUK	SignalP-noTM	SignalP-noTM
3	14	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
26	317	SUPERFAMILY	SSF53474	alpha/beta-Hydrolases
26	317	InterPro	IPR029058	Alpha/Beta hydrolase fold
49	299	Pfam	PF00561	alpha/beta hydrolase fold
49	299	InterPro	IPR000073	Alpha/beta hydrolase fold-1
1	18	SignalP_GRAM_POSITIVE	SignalP-TM	SignalP-TM
1	2	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
15	18	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; 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 PA3586	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				0.828

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
AKA	1Q0Z	Q54528	753.8 Da LogP 3.44 TPSA 190.7	2 viol.	Alert	`CC[C@@]1(Cc2cc3c(c(c2[C@H](C1)O[C@H]4C[C@@H]([C…`
AKT	1Q0R	Q54528	511.6 Da LogP 2.44 TPSA 136.8	1 viol.	Alert	`CC[C@@]1(Cc2cc3c(c(c2[C@H](C1)O[C@H]4C[C@@H]([C…`
EEE	3HEA	P22862	88.1 Da LogP 0.57 TPSA 26.3	✓ Ro5	✓ Clean	`CCOC(=O)C`
J6Z	3IA2	P22862	137.2 Da LogP 0.33 TPSA 57.2	✓ Ro5	✓ Clean	`CC[C@@H](C)S(=O)(=O)[O-]`
PEO	3T52	P22862	34.0 Da LogP 0.02 TPSA 40.5	✓ Ro5	✓ Clean	`OO`
PPI	1A8S	O31158	74.1 Da LogP 0.48 TPSA 37.3	✓ Ro5	✓ Clean	`CCC(=O)O`
TYC	2OCI	Q86WA6	180.2 Da LogP -0.25 TPSA 89.3	✓ Ro5	✓ Clean	`c1cc(ccc1C[C@@H](C(=O)N)N)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	P96935	—	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
ZINC49048730	1.000	296.4 Da LogP 2.51 TPSA 58.6	✓ Ro5	✓ Clean	`O=C(Oc1nsnc1N1CCCCC1)N1CCCCC1`
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`
ZINC614507	0.789	284.3 Da LogP 0.97 TPSA 67.8	✓ Ro5	✓ Clean	`O=C(Oc1nsnc1N1CCOCC1)N1CCCC1`
ZINC239229132	0.782	811.9 Da LogP 3.16 TPSA 217.0	2 viol.	Alert	`CC[C@]1(O)C[C@H](O[C@@H]2C[C@H](N(C)C)[C@H](O[C…`
ZINC239229133	0.782	811.9 Da LogP 3.16 TPSA 217.0	2 viol.	Alert	`CC[C@]1(O)C[C@H](O[C@@H]2C[C@H](N(C)C)[C@H](O[C…`
ZINC239229134	0.782	811.9 Da LogP 3.16 TPSA 217.0	2 viol.	Alert	`CC[C@]1(O)C[C@H](O[C@@H]2C[C@H](N(C)C)[C@H](O[C…`
ZINC37002	0.692	300.3 Da LogP 0.21 TPSA 77.0	✓ Ro5	✓ Clean	`O=C(Oc1nsnc1N1CCOCC1)N1CCOCC1`
ZINC2047502	0.690	290.1 Da LogP 0.65 TPSA 69.1	✓ Ro5	✓ Clean	`NC(=O)[C@@H](N)Cc1ccc(I)cc1`
ZINC78284016	0.690	243.1 Da LogP 0.80 TPSA 69.1	✓ Ro5	✓ Clean	`NC(=O)[C@@H](N)Cc1ccc(Br)cc1`
ZINC83144432	0.690	243.1 Da LogP 0.80 TPSA 69.1	✓ Ro5	✓ Clean	`NC(=O)[C@H](N)Cc1ccc(Br)cc1`
ZINC83849678	0.690	290.1 Da LogP 0.65 TPSA 69.1	✓ Ro5	✓ Clean	`NC(=O)[C@H](N)Cc1ccc(I)cc1`
ZINC34214905	0.662	499.5 Da LogP 1.55 TPSA 179.8	1 viol.	Alert	`CC[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H…`
ZINC3930321	0.662	499.5 Da LogP 1.55 TPSA 179.8	1 viol.	Alert	`CC[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H]…`
ZINC53098690	0.625	209.2 Da LogP 0.83 TPSA 72.5	✓ Ro5	✓ Clean	`CCOC(=O)[C@@H](N)Cc1ccc(O)cc1`
ZINC54960048	0.625	209.2 Da LogP 0.83 TPSA 72.5	✓ Ro5	✓ Clean	`CCOC(=O)[C@H](N)Cc1ccc(O)cc1`
ZINC53151253	0.618	237.3 Da LogP -1.14 TPSA 118.4	✓ Ro5	✓ Clean	`NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1`
ZINC34154334	0.606	209.2 Da LogP -0.05 TPSA 112.2	✓ Ro5	✓ Clean	`NC(=O)[C@@H](N)Cc1ccc([N+](=O)[O-])cc1`
ZINC34154336	0.606	209.2 Da LogP -0.05 TPSA 112.2	✓ Ro5	✓ Clean	`NC(=O)[C@H](N)Cc1ccc([N+](=O)[O-])cc1`
ZINC57620065	0.606	223.3 Da LogP 1.21 TPSA 72.5	✓ Ro5	✓ Clean	`CC(C)OC(=O)[C@H](N)Cc1ccc(O)cc1`
ZINC57620068	0.606	223.3 Da LogP 1.21 TPSA 72.5	✓ Ro5	✓ Clean	`CC(C)OC(=O)[C@@H](N)Cc1ccc(O)cc1`
ZINC95935053	0.606	207.3 Da LogP 1.63 TPSA 63.3	✓ Ro5	✓ Clean	`CCCC(=O)[C@H](N)Cc1ccc(O)cc1`
ZINC95935054	0.606	207.3 Da LogP 1.63 TPSA 63.3	✓ Ro5	✓ Clean	`CCCC(=O)[C@@H](N)Cc1ccc(O)cc1`
ZINC12136886	0.600	243.3 Da LogP 0.99 TPSA 75.5	✓ Ro5	✓ Clean	`O=C(O)COc1nsnc1N1CCCCC1`
ZINC85394202	0.600	257.3 Da LogP 1.38 TPSA 75.5	✓ Ro5	✓ Clean	`O=C(O)COc1nsnc1N1CCCCCC1`
ZINC71788314	0.595	279.3 Da LogP -0.11 TPSA 118.4	✓ Ro5	✓ Clean	`CC(C)[C@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(N)=O`
ZINC154679	0.588	222.2 Da LogP -0.08 TPSA 92.4	✓ Ro5	✓ Clean	`CC(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O`
ZINC154680	0.588	222.2 Da LogP -0.08 TPSA 92.4	✓ Ro5	✓ Clean	`CC(=O)N[C@H](Cc1ccc(O)cc1)C(N)=O`
ZINC20413575	0.588	221.3 Da LogP 0.99 TPSA 72.5	✓ Ro5	✓ Clean	`C=CCOC(=O)[C@@H](N)Cc1ccc(O)cc1`
ZINC33720286	0.588	221.3 Da LogP 0.99 TPSA 72.5	✓ Ro5	✓ Clean	`C=CCOC(=O)[C@H](N)Cc1ccc(O)cc1`
ZINC403598	0.588	273.3 Da LogP 2.14 TPSA 92.8	✓ Ro5	✓ Clean	`N[C@@H](Cc1ccc(Oc2ccc(O)cc2)cc1)C(=O)O`
ZINC403599	0.588	273.3 Da LogP 2.14 TPSA 92.8	✓ Ro5	✓ Clean	`N[C@H](Cc1ccc(Oc2ccc(O)cc2)cc1)C(=O)O`
ZINC4763192	0.588	271.3 Da LogP 2.01 TPSA 72.5	✓ Ro5	✓ Clean	`N[C@H](Cc1ccc(O)cc1)C(=O)OCc1ccccc1`
ZINC4763195	0.588	271.3 Da LogP 2.01 TPSA 72.5	✓ Ro5	✓ Clean	`N[C@@H](Cc1ccc(O)cc1)C(=O)OCc1ccccc1`
ZINC55345602	0.588	237.3 Da LogP 1.60 TPSA 72.5	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)[C@H](N)Cc1ccc(O)cc1`
ZINC55345605	0.588	237.3 Da LogP 1.60 TPSA 72.5	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)[C@@H](N)Cc1ccc(O)cc1`
ZINC257403385	0.584	486.5 Da LogP 0.46 TPSA 174.0	1 viol.	Alert	`C[C@@H]1O[C@H](O[C@@H]2C[C@](C)(O)Cc3cc4c(c(O)c…`
ZINC257403386	0.584	486.5 Da LogP 0.46 TPSA 174.0	1 viol.	Alert	`C[C@@H]1O[C@H](O[C@@H]2C[C@](C)(O)Cc3cc4c(c(O)c…`
ZINC257403387	0.584	486.5 Da LogP 0.46 TPSA 174.0	1 viol.	Alert	`C[C@@H]1O[C@H](O[C@@H]2C[C@](C)(O)Cc3cc4c(c(O)c…`
ZINC257403388	0.584	486.5 Da LogP 0.46 TPSA 174.0	1 viol.	Alert	`C[C@@H]1O[C@H](O[C@@H]2C[C@](C)(O)Cc3cc4c(c(O)c…`
ZINC1648298	0.579	206.2 Da LogP -1.17 TPSA 93.1	✓ Ro5	✓ Clean	`CCOC(=O)[C@@H](O)[C@H](O)C(=O)OCC`
ZINC1648299	0.579	206.2 Da LogP -1.17 TPSA 93.1	✓ Ro5	✓ Clean	`CCOC(=O)[C@H](O)[C@@H](O)C(=O)OCC`
ZINC17877781	0.579	206.2 Da LogP -1.17 TPSA 93.1	✓ Ro5	✓ Clean	`CCOC(=O)[C@@H](O)[C@@H](O)C(=O)OCC`
ZINC38235275	0.579	200.2 Da LogP 1.45 TPSA 52.6	✓ Ro5	✓ Clean	`CCOC(=O)/C(C)=C(/C)C(=O)OCC`
ZINC39200394	0.579	200.2 Da LogP 1.45 TPSA 52.6	✓ Ro5	✓ Clean	`CCOC(=O)/C(C)=C(\C)C(=O)OCC`
ZINC85394166	0.575	229.3 Da LogP 0.60 TPSA 75.5	✓ Ro5	✓ Clean	`O=C(O)COc1nsnc1N1CCCC1`
ZINC1569734	0.571	238.2 Da LogP -0.54 TPSA 112.6	✓ Ro5	✓ Clean	`N[C@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O`
ZINC1701264	0.571	268.3 Da LogP -0.92 TPSA 107.0	✓ Ro5	✓ Clean	`NC(=O)[C@@H](Cc1ccc(O)cc1)N(CCO)CCO`
ZINC2575475	0.571	238.2 Da LogP -0.54 TPSA 112.6	✓ Ro5	✓ Clean	`N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O`
ZINC6535735	0.571	268.3 Da LogP -0.92 TPSA 107.0	✓ Ro5	✓ Clean	`NC(=O)[C@H](Cc1ccc(O)cc1)N(CCO)CCO`

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.