Protein profile

PA3226

hydrolase

Genome: NC_002516.2

Gene: PA3226 Structure source: AlphaFold UniProt Q9HZ14

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Amino acids 275

Annotations 1

Features 13

PDB binders 6

Druggability 0.709

Overview

Basic information about this protein and its source genome.

Accession: PA3226
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA3226
Status: annotated
Amino acids: 275
Structure source: AlphaFold

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 (%): 26.613
Human E-value: 1.93e-06
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 0.709

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

MPDFQHRDCTLVYDDHPGPTERAPVLLLHGLGSSARDWEYQLPALLGRYRLLVPDLRGHGRSGKPRGGYSMAGFAEDCAALLDRLGCGPVHLVGISMGGMIGFQLACDRPDLLRSLTIVNSTPEVIPRKPREHLEVAKRKLLSRLLSLRTIGRALGRLLFPKAEQAGLREKIEARWAENDKRAYLASLDAIIGWGVQERLAEIACPTLVISADRDYTPVSLKQAYCERIADARLVVVEDSRHATPMDQPEIFNTTLLGFLADIDKTKEQPCSNVS

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 GO

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 Features

Domain/signature hits from InterPro and related databases.

13 records

Show feature table

Start	End	DB	Term	Name
17	267	PANTHER	PTHR43798	MONOACYLGLYCEROL LIPASE
25	252	Pfam	PF12697	Alpha/beta hydrolase family
25	252	InterPro	IPR000073	Alpha/beta hydrolase fold-1
5	261	SUPERFAMILY	SSF53474	alpha/beta-Hydrolases
5	261	InterPro	IPR029058	Alpha/Beta hydrolase fold
3	270	Gene3D	G3DSA:3.40.50.1820	alpha/beta hydrolase
3	270	InterPro	IPR029058	Alpha/Beta hydrolase fold
48	63	PRINTS	PR00111	Alpha/beta hydrolase fold signature
48	63	InterPro	IPR000073	Alpha/beta hydrolase fold-1
92	105	PRINTS	PR00111	Alpha/beta hydrolase fold signature
92	105	InterPro	IPR000073	Alpha/beta hydrolase fold-1
106	119	PRINTS	PR00111	Alpha/beta hydrolase fold signature
106	119	InterPro	IPR000073	Alpha/beta hydrolase fold-1

3D Structure

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

Loading 3D structure...

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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 PA3226	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				0.709

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.

59 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
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-]`
MLA	3HSS	P9WNH1	104.1 Da LogP -0.45 TPSA 74.6	✓ Ro5	✓ Clean	`C(C(=O)O)C(=O)O`
MLT	4UHE	A0A0M3KKY6	134.1 Da LogP -1.09 TPSA 94.8	✓ Ro5	✓ Clean	`C([C@H](C(=O)O)O)C(=O)O`
PEO	3T52	P22862	34.0 Da LogP 0.02 TPSA 40.5	✓ Ro5	✓ Clean	`OO`
SHF	2XUA	Q13KT2	116.1 Da LogP 0.44 TPSA 54.4	✓ Ro5	✓ Clean	`CC(=O)CCC(=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
CHEMBL4277989	Q6IE26	—	466.5 Da LogP 4.40 TPSA 80.5	✓ Ro5	✓ Clean	`O=C(N1C[C@@H](O)C=C[C@@H]1COCc1ccccc1)n1cc(-c2c…`
CHEMBL4281906	Q6IE26	—	419.4 Da LogP 3.67 TPSA 103.4	✓ Ro5	✓ Clean	`O=C(N1CCC=C[C@@H]1COCc1ccccc1)n1cc(-c2ccc([N+](…`
CHEMBL4288486	Q6IE26	—	374.4 Da LogP 3.76 TPSA 60.2	✓ Ro5	✓ Clean	`O=C(N1CCC=C[C@@H]1COCc1ccccc1)n1cc(-c2ccccc2)nn1`

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
ZINC71773889	0.667	206.1 Da LogP -1.77 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(C[C@H](O)C(=O)O)C[C@H](O)C(=O)O`
ZINC71773890	0.667	206.1 Da LogP -1.77 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(C[C@H](O)C(=O)O)C[C@@H](O)C(=O)O`
ZINC71773891	0.667	206.1 Da LogP -1.77 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(C[C@@H](O)C(=O)O)C[C@@H](O)C(=O)O`
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`
ZINC1719698	0.579	250.2 Da LogP 2.94 TPSA 78.9	✓ Ro5	✓ Clean	`CCOC(=O)P(C(=O)OCC)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`
ZINC1857790982	0.550	208.2 Da LogP 1.26 TPSA 52.6	✓ Ro5	✓ Clean	`CCOC(=O)/C(F)=C(\F)C(=O)OCC`
ZINC1621953	0.545	218.2 Da LogP 0.04 TPSA 78.9	✓ Ro5	✓ Clean	`CCOC(=O)C(OC(C)=O)C(=O)OCC`
ZINC142107377	0.542	244.2 Da LogP 0.60 TPSA 78.9	✓ Ro5	✓ Clean	`CCOC(=O)C=C(COC(C)=O)COC(C)=O`
ZINC1577651	0.526	234.2 Da LogP -0.66 TPSA 149.2	✓ Ro5	✓ Clean	`O=C(O)C[C@H](C(=O)O)[C@@H](CC(=O)O)C(=O)O`
ZINC1577652	0.526	234.2 Da LogP -0.66 TPSA 149.2	✓ Ro5	✓ Clean	`O=C(O)C[C@@H](C(=O)O)[C@@H](CC(=O)O)C(=O)O`
ZINC1577653	0.526	234.2 Da LogP -0.66 TPSA 149.2	✓ Ro5	✓ Clean	`O=C(O)C[C@H](C(=O)O)[C@H](CC(=O)O)C(=O)O`
ZINC1712644	0.526	232.2 Da LogP 0.29 TPSA 78.9	✓ Ro5	✓ Clean	`CCOC(=O)C(C(=O)OCC)C(=O)OCC`
ZINC3861036	0.526	318.3 Da LogP 0.47 TPSA 105.2	✓ Ro5	✓ Clean	`CCOC(=O)C(C(=O)OCC)C(C(=O)OCC)C(=O)OCC`
ZINC4521118	0.526	316.3 Da LogP 0.54 TPSA 105.2	✓ Ro5	✓ Clean	`CCOC(=O)C(C(=O)OCC)=C(C(=O)OCC)C(=O)OCC`
ZINC12412209	0.524	258.3 Da LogP 0.52 TPSA 86.7	✓ Ro5	✓ Clean	`CCOC(=O)[C@H](C(C)=O)[C@H](C(C)=O)C(=O)OCC`
ZINC14416718	0.524	266.2 Da LogP -2.44 TPSA 133.5	✓ Ro5	✓ Clean	`CCOC(=O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C(=…`
ZINC1680006	0.524	202.2 Da LogP 0.32 TPSA 69.7	✓ Ro5	✓ Clean	`CCOC(=O)C(C(C)=O)C(=O)OCC`
ZINC1691301	0.524	204.2 Da LogP 0.25 TPSA 72.8	✓ Ro5	✓ Clean	`CCOC(=O)CC(O)CC(=O)OCC`
ZINC1716465	0.524	200.2 Da LogP 1.45 TPSA 52.6	✓ Ro5	✓ Clean	`CCOC(=O)C(C(=O)OCC)=C(C)C`
ZINC1866984	0.524	258.3 Da LogP 0.52 TPSA 86.7	✓ Ro5	✓ Clean	`CCOC(=O)[C@H](C(C)=O)[C@@H](C(C)=O)C(=O)OCC`
ZINC1866987	0.524	258.3 Da LogP 0.52 TPSA 86.7	✓ Ro5	✓ Clean	`CCOC(=O)[C@@H](C(C)=O)[C@H](C(C)=O)C(=O)OCC`
ZINC4692181	0.524	266.2 Da LogP -2.44 TPSA 133.5	✓ Ro5	✓ Clean	`CCOC(=O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O…`
ZINC4692182	0.524	266.2 Da LogP -2.44 TPSA 133.5	✓ Ro5	✓ Clean	`CCOC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O…`
ZINC4692183	0.524	266.2 Da LogP -2.44 TPSA 133.5	✓ Ro5	✓ Clean	`CCOC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)…`
ZINC138079998	0.500	212.0 Da LogP 1.41 TPSA 37.3	✓ Ro5	✓ Clean	`C=C(I)CC(=O)O`
ZINC15146151	0.500	286.4 Da LogP 4.01 TPSA 52.6	✓ Ro5	✓ Clean	`CC(=O)OCCCCCCCCCCCCOC(C)=O`
ZINC15745959	0.500	474.5 Da LogP 0.34 TPSA 157.8	1 viol.	✓ Clean	`CCOC(=O)C1(C(=O)OCC)C(C(=O)OCC)(C(=O)OCC)C1(C(=…`
ZINC1577044	0.500	304.3 Da LogP 0.23 TPSA 105.2	✓ Ro5	✓ Clean	`CC(=O)OCC(COC(C)=O)(COC(C)=O)COC(C)=O`
ZINC1641017	0.500	234.2 Da LogP 0.15 TPSA 71.1	✓ Ro5	✓ Clean	`CC(=O)OCCOCCOCCOC(C)=O`
ZINC1684744	0.500	244.3 Da LogP 2.84 TPSA 52.6	✓ Ro5	✓ Clean	`CC(=O)OCCCCCCCCCOC(C)=O`
ZINC1692508	0.500	233.2 Da LogP 1.76 TPSA 82.1	✓ Ro5	✓ Clean	`CCOC(=O)N(C(=O)OCC)C(=O)OCC`
ZINC1694794	0.500	202.2 Da LogP 1.67 TPSA 52.6	✓ Ro5	✓ Clean	`CC(=O)OCCCCCCOC(C)=O`
ZINC1716467	0.500	200.2 Da LogP 1.30 TPSA 52.6	✓ Ro5	✓ Clean	`C=C(C)C(C(=O)OCC)C(=O)OCC`
ZINC1761026	0.500	230.3 Da LogP 1.42 TPSA 61.8	✓ Ro5	✓ Clean	`CCOC(=O)C(C(=O)OCC)=C(C)OCC`
ZINC2386050	0.500	230.3 Da LogP 2.45 TPSA 52.6	✓ Ro5	✓ Clean	`CC(=O)OCCCCCCCCOC(C)=O`
ZINC2519430	0.500	203.2 Da LogP 1.15 TPSA 72.9	✓ Ro5	✓ Clean	`CCOC(=O)N(C(C)=O)C(=O)OCC`
ZINC2556930	0.500	216.3 Da LogP 2.06 TPSA 52.6	✓ Ro5	✓ Clean	`CC(=O)OCCCCCCCOC(C)=O`
ZINC2565631	0.500	206.2 Da LogP 1.33 TPSA 71.1	✓ Ro5	✓ Clean	`CCOC(=O)OCCOC(=O)OCC`
ZINC2567595	0.500	202.2 Da LogP 1.67 TPSA 52.6	✓ Ro5	✓ Clean	`CCOC(=O)CCCCCOC(C)=O`
ZINC32303005	0.500	202.2 Da LogP 1.38 TPSA 52.6	✓ Ro5	✓ Clean	`CCOC(=O)[C@H](C)[C@@H](C)C(=O)OCC`
ZINC33961738	0.500	202.2 Da LogP 1.38 TPSA 52.6	✓ Ro5	✓ Clean	`CCOC(=O)[C@@H](C)[C@@H](C)C(=O)OCC`
ZINC33961739	0.500	202.2 Da LogP 1.38 TPSA 52.6	✓ Ro5	✓ Clean	`CCOC(=O)[C@@H](C)[C@H](C)C(=O)OCC`
ZINC34632871	0.500	204.2 Da LogP 0.11 TPSA 72.8	✓ Ro5	✓ Clean	`CCOC(=O)C(C(=O)OCC)[C@@H](C)O`
ZINC34632872	0.500	204.2 Da LogP 0.11 TPSA 72.8	✓ Ro5	✓ Clean	`CCOC(=O)C(C(=O)OCC)[C@H](C)O`
ZINC4265852	0.500	254.4 Da LogP 4.85 TPSA 34.1	✓ Ro5	✓ Clean	`CC(=O)CCCCCCCCCCCCC(C)=O`
ZINC5161313	0.500	258.4 Da LogP 3.23 TPSA 52.6	✓ Ro5	✓ Clean	`CC(=O)OCCCCCCCCCCOC(C)=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.