Protein target profile

PA2745

hydrolase

Genome: NC_002516.2

Gene: PA2745 3D evidence: AlphaFold DB model UniProt Q9I098

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Length 287

Pocket druggability 0.713

Ligand records 60

EC / GO 0 / 1

Target summary

Promising target candidate with multiple supporting evidence streams.

5 signals

Strengths

Risks / watch

No major risk signal surfaced in the loaded evidence.

Missing evidence

No metabolic context No SBML/network-derived reaction evidence is loaded for this protein.

How to read 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 TPW 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.

Overview

Basic information about this protein and its source genome.

Accession: PA2745
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA2745
Status: annotated
Amino acids: 287
3D evidence: AlphaFold DB model

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: No hit
Gut microbiome off-target: Hit
Essential (DEG): N
Localization: Unknown

Selected pocket evidence

The selected pocket score is the FPocket value used for ranking after applying the curated structure priority. It estimates small-molecule pocket quality; it is not experimental binding evidence. The 3D viewer may show a different loaded structure, so visible pockets can differ.

FPocket 0.713

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

MSGELASFEVDGYQLVYQDLGEGTPVLLVHGSLCDYRYWQWQLRSLGERHRLIVPSLRHYYPERWDGQGADFTSARHVADLLALVERLGEPVHLLGHSRGGNLALRLALAAPDALRSLSLADPGGDYAAEVYAHAGLPAPEEPLERNQFRRQALELIRGGEAERGLELFVDTVSGAGVWKRSSATFRRMTLDNAMTLVGQVADQPPALALSELRSIDLPSLILNGERSPLPFPATAEALAAALPRAELQRIQGASHGLNATRPAAFNRSVLEFLARVDGVAPDVETS

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.

7 records

Show feature table

Start	End	DB	Term	Name
15	278	PANTHER	PTHR43798	MONOACYLGLYCEROL LIPASE
26	267	Pfam	PF12697	Alpha/beta hydrolase family
26	267	InterPro	IPR000073	Alpha/beta hydrolase fold-1
8	275	Gene3D	G3DSA:3.40.50.1820	alpha/beta hydrolase
8	275	InterPro	IPR029058	Alpha/Beta hydrolase fold
7	277	SUPERFAMILY	SSF53474	alpha/beta-Hydrolases
7	277	InterPro	IPR029058	Alpha/Beta hydrolase fold

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.

Loading 3D structure...

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Structural evidence

0 + 1

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 PA2745	AlphaFold DB	—	—	full sequence	—	Viewing

Pocket details Inspect a specific pocket, or open the full viewer

Binding pockets · FPocket

Druggability: high ≥ 0.7 · medium 0.4–0.69 · low < 0.4

Site 1 FPocket #1

0.713

Show in viewer

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.

60 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 60 via homologs

Structural ligands 6 0 loaded crystals

Bioactive compounds 4 50 ZINC proposed compounds

Drug-like & clean 59 0 PAINS alerts

Best available ligand signal

EEE PDB via homolog 88.1 Da · LogP 0.57 · TPSA 26.3 Open detail RCSB PDB

Detail RCSB PDB EEE PDB via homolog

Detail RCSB PDB HE2 PDB via homolog

Detail RCSB PDB J6Z PDB via homolog

Detail RCSB PDB MLT PDB via homolog

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 RCSB PDB	3HEA	P22862	88.1 Da LogP 0.57 TPSA 26.3	✓ Ro5	✓ Clean	`CCOC(=O)C`
HE2 RCSB PDB	4C6H	A0A067XG66	102.2 Da LogP 1.56 TPSA 20.2	✓ Ro5	✓ Clean	`CCCCCCO`
J6Z RCSB PDB	3IA2	P22862	137.2 Da LogP 0.33 TPSA 57.2	✓ Ro5	✓ Clean	`CC[C@@H](C)S(=O)(=O)[O-]`
MLT RCSB PDB	4UHE	A0A0M3KKY6	134.1 Da LogP -1.09 TPSA 94.8	✓ Ro5	✓ Clean	`C([C@H](C(=O)O)O)C(=O)O`
PEO RCSB PDB	3T52	P22862	34.0 Da LogP 0.02 TPSA 40.5	✓ Ro5	✓ Clean	`OO`
VKC RCSB PDB	4CCW	Q59248	120.1 Da LogP -0.92 TPSA 66.8	✓ Ro5	✓ Clean	`C(COCC(=O)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
CHEMBL1490250 ChEMBL	Q8K4F5	—	232.2 Da LogP 0.73 TPSA 60.2	✓ Ro5	✓ Clean	`O=C(N1CCOCC1)n1nnc2ccccc21`
CHEMBL1869321 ChEMBL	Q8K4F5	—	406.5 Da LogP 3.03 TPSA 80.5	✓ Ro5	✓ Clean	`COCC1CCCCN1C(=O)n1ncc(C(O)(c2ccccc2)c2ccccc2)n1`
CHEMBL1891894 ChEMBL	Q8K4F5	—	390.5 Da LogP 3.79 TPSA 71.2	✓ Ro5	✓ Clean	`CCC1CCCCN1C(=O)n1ncc(C(O)(c2ccccc2)c2ccccc2)n1`
CHEMBL1903566 ChEMBL	Q8K4F5	—	418.5 Da LogP 4.29 TPSA 71.2	✓ Ro5	✓ Clean	`CC(C)(C)C1CCN(C(=O)n2ncc(C(O)(c3ccccc3)c3ccccc3…`

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
ZINC152138 ZINC	1.000	232.2 Da LogP 0.73 TPSA 60.2	✓ Ro5	✓ Clean	`O=C(N1CCOCC1)n1nnc2ccccc21`
ZINC1644076 ZINC	1.000	214.4 Da LogP 4.68 TPSA 20.2	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCO`
ZINC1680803 ZINC	1.000	200.4 Da LogP 4.29 TPSA 20.2	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCO`
ZINC72136890 ZINC	1.000	418.5 Da LogP 4.29 TPSA 71.2	✓ Ro5	✓ Clean	`CC(C)(C)C1CCN(C(=O)n2ncc(C(O)(c3ccccc3)c3ccccc3…`
ZINC72138441 ZINC	1.000	390.5 Da LogP 3.79 TPSA 71.2	✓ Ro5	✓ Clean	`CC[C@@H]1CCCCN1C(=O)n1ncc(C(O)(c2ccccc2)c2ccccc…`
ZINC72138442 ZINC	1.000	390.5 Da LogP 3.79 TPSA 71.2	✓ Ro5	✓ Clean	`CC[C@H]1CCCCN1C(=O)n1ncc(C(O)(c2ccccc2)c2ccccc2…`
ZINC142610155 ZINC	0.895	340.4 Da LogP -0.84 TPSA 112.9	✓ Ro5	✓ Clean	`O=C(O)COCCOCCOCCOCCOCCOCCO`
ZINC1542984426 ZINC	0.895	428.5 Da LogP -0.80 TPSA 131.4	✓ Ro5	✓ Clean	`O=C(O)COCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC33967025 ZINC	0.895	252.3 Da LogP -0.87 TPSA 94.5	✓ Ro5	✓ Clean	`O=C(O)COCCOCCOCCOCCO`
ZINC39267847 ZINC	0.895	208.2 Da LogP -0.89 TPSA 85.2	✓ Ro5	✓ Clean	`O=C(O)COCCOCCOCCO`
ZINC95920522 ZINC	0.895	296.3 Da LogP -0.85 TPSA 103.7	✓ Ro5	✓ Clean	`O=C(O)COCCOCCOCCOCCOCCO`
ZINC152140 ZINC	0.737	230.3 Da LogP 1.89 TPSA 51.0	✓ Ro5	✓ Clean	`O=C(N1CCCCC1)n1nnc2ccccc21`
ZINC136105176 ZINC	0.684	266.2 Da LogP -0.78 TPSA 111.5	✓ Ro5	✓ Clean	`O=C(O)COCCOCCOCCOCC(=O)O`
ZINC139460448 ZINC	0.684	398.4 Da LogP -0.73 TPSA 139.2	✓ Ro5	✓ Clean	`O=C(O)COCCOCCOCCOCCOCCOCCOCC(=O)O`
ZINC143373647 ZINC	0.684	486.5 Da LogP -0.69 TPSA 157.7	1 viol.	✓ Clean	`O=C(O)COCCOCCOCCOCCOCCOCCOCCOCCOCC(=O)O`
ZINC1542984462 ZINC	0.684	442.5 Da LogP -0.71 TPSA 148.4	✓ Ro5	✓ Clean	`O=C(O)COCCOCCOCCOCCOCCOCCOCCOCC(=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`
ZINC2584582 ZINC	0.684	222.2 Da LogP -0.79 TPSA 102.3	✓ Ro5	✓ Clean	`O=C(O)COCCOCCOCC(=O)O`
ZINC33981097 ZINC	0.684	310.3 Da LogP -0.76 TPSA 120.8	✓ Ro5	✓ Clean	`O=C(O)COCCOCCOCCOCCOCC(=O)O`
ZINC34470713 ZINC	0.684	354.4 Da LogP -0.74 TPSA 130.0	✓ Ro5	✓ Clean	`O=C(O)COCCOCCOCCOCCOCCOCC(=O)O`
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`
ZINC71773889 ZINC	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 ZINC	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 ZINC	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`
ZINC403334 ZINC	0.657	264.2 Da LogP 1.69 TPSA 78.5	✓ Ro5	✓ Clean	`O=C(n1nnc2ccccc21)n1nnc2ccccc21`
ZINC4689604 ZINC	0.628	246.3 Da LogP 0.29 TPSA 60.2	✓ Ro5	✓ Clean	`O=C(Cn1nnc2ccccc21)N1CCOCC1`
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`
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`
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`
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`
ZINC59545536 ZINC	0.600	258.4 Da LogP 4.70 TPSA 29.5	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCOCCCO`

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.