Protein target profile

PA4229

pyochelin biosynthetic protein PchC

Genome: NC_002516.2

Gene: PA4229 pchC 3D evidence: AlphaFold DB model UniProt Q9HWG2

Export view

Length 251

Pocket druggability 0.694

Ligand records 38

EC / GO 0 / 4

Target summary

Target candidate with partial support; inspect missing evidence before prioritizing.

3 signals

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: PA4229
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA4229 pchC
Status: annotated
Amino acids: 251
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. GO:0008610 The chemical reactions and pathways resulting in the formation of lipids, compounds soluble in an organic solvent but not, or sparingly, in an aqueous solvent. GO:0042864 The chemical reactions and pathways resulting in the formation of the siderochrome pyochelin (2-(2-o-hydroxyphenyl-2-thiazolin-4-yl)-3-methylthiazolidine-4-carboxylic acid). GO:0009058 A cellular process consisting of the biochemical pathways by which a living organism synthesizes chemical substances. This typically represents the energy-requiring part of metabolism in which simpler substances are transformed into more complex ones.

Target profile

Computed evidence for target prioritization.

Human off-target: Hit
Human identity (%): 34.426
Human E-value: 7.41e-15
Gut microbiome off-target: Hit
Essential (DEG): N
Localization: Cytoplasmic

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 0.694

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

MSAAWVRPFRLTPMPRLRLACFPHAGGSASFFRSWSERLPPDIDLLALQYPGREDRFNEAPATRLEDLADGAALALRDFADAPLALFGHSLGAALAYETALRLESAGAPLRHLFVSAHPAPHRQRGGALHRGDEAALLEDVRRQGGASELLEDADLRALFLPILRADYQAIETYRRAQPIALACALDVLLGEHDEEVSAAEAQAWSDASRTPARLRRFPGGHFYLSEGRDAVIEHLLRRLAHPDALSREVA

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

4 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.
GO:0008610 The chemical reactions and pathways resulting in the formation of lipids, compounds soluble in an organic solvent but not, or sparingly, in an aqueous solvent.
GO:0042864 The chemical reactions and pathways resulting in the formation of the siderochrome pyochelin (2-(2-o-hydroxyphenyl-2-thiazolin-4-yl)-3-methylthiazolidine-4-carboxylic acid).
GO:0009058 A cellular process consisting of the biochemical pathways by which a living organism synthesizes chemical substances. This typically represents the energy-requiring part of metabolism in which simpler substances are transformed into more complex ones.

Sequence Features

Domain/signature hits from InterPro and related databases.

10 records

Show feature table

Start	End	DB	Term	Name
4	240	PANTHER	PTHR11487	THIOESTERASE
4	240	InterPro	IPR012223	Thioesterase type II, NRPS/PKS/S-FAS
5	240	SUPERFAMILY	SSF53474	alpha/beta-Hydrolases
5	240	InterPro	IPR029058	Alpha/Beta hydrolase fold
1	243	Gene3D	G3DSA:3.40.50.1820	alpha/beta hydrolase
1	243	InterPro	IPR029058	Alpha/Beta hydrolase fold
20	236	SMART	SM00824	Thioesterase
20	236	InterPro	IPR020802	Polyketide synthase, thioesterase domain
18	237	Pfam	PF00975	Thioesterase domain
18	237	InterPro	IPR001031	Thioesterase

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...

Legend High Medium Low

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 PA4229	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

0.694

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.

38 records

Chemistry signal

Structural ligand evidence is available for this target.

Direct evidence 0 38 via homologs

Structural ligands 1 0 loaded crystals

Bioactive compounds 0 37 ZINC proposed compounds

Drug-like & clean 37 0 PAINS alerts

Best available ligand signal

E9H PDB via homolog 322.4 Da · LogP 5.58 · TPSA 66.8 Open detail RCSB PDB

Detail RCSB PDB E9H PDB via homolog

Detail ZINC ZINC1673633 ZINC proposed compound · Tanimoto 1.000

Detail ZINC ZINC1849859 ZINC proposed compound · Tanimoto 1.000

Detail ZINC ZINC2038200 ZINC proposed compound · Tanimoto 1.000

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
E9H RCSB PDB	6FVJ	P9WQD5	322.4 Da LogP 5.58 TPSA 66.8	1 viol.	✓ Clean	`CCCCCCCCCCCCCCCCOP(=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).

No ChEMBL hits found through similar proteins.

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
ZINC1673633 ZINC	1.000	266.3 Da LogP 4.02 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCOP(=O)(O)O`
ZINC1849859 ZINC	1.000	238.3 Da LogP 3.24 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCOP(=O)(O)O`
ZINC2038200 ZINC	1.000	210.2 Da LogP 2.46 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCOP(=O)(O)O`
ZINC2522710 ZINC	0.708	238.3 Da LogP 3.50 TPSA 55.8	✓ Ro5	✓ Clean	`CCCCCOP(=O)(O)OCCCCC`
ZINC44630076 ZINC	0.615	284.4 Da LogP 3.54 TPSA 66.8	✓ Ro5	✓ Clean	`O=P(O)(O)OCCCCCCCCCCCS`
ZINC2545285 ZINC	0.607	210.2 Da LogP 2.31 TPSA 66.8	✓ Ro5	✓ Clean	`CC(C)CCCCCOP(=O)(O)O`
ZINC1577196 ZINC	0.600	210.2 Da LogP 2.72 TPSA 55.8	✓ Ro5	✓ Clean	`CCCCOP(=O)(O)OCCCC`
ZINC59303553 ZINC	0.594	396.5 Da LogP 4.95 TPSA 96.2	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCCOC[C@H](O)COP(=O)(O)O`
ZINC59303559 ZINC	0.594	396.5 Da LogP 4.95 TPSA 96.2	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCCOC[C@@H](O)COP(=O)(O)O`
ZINC4952299 ZINC	0.593	238.3 Da LogP 3.76 TPSA 44.8	✓ Ro5	✓ Clean	`CCCCCCOP(=O)(OCC)OCC`
ZINC113027531 ZINC	0.581	310.4 Da LogP 3.58 TPSA 55.8	✓ Ro5	✓ Clean	`CCCCCCCCCO[P@](=O)(O)OCC[N+](C)(C)C`
ZINC217410460 ZINC	0.581	338.4 Da LogP 4.36 TPSA 55.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCO[P@@](=O)(O)OCC[N+](C)(C)C`
ZINC3649862 ZINC	0.581	296.4 Da LogP 3.19 TPSA 55.8	✓ Ro5	✓ Clean	`CCCCCCCCO[P@](=O)(O)OCC[N+](C)(C)C`
ZINC43562168 ZINC	0.581	352.5 Da LogP 4.75 TPSA 55.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCO[P@@](=O)(O)OCC[N+](C)(C)C`
ZINC58660415 ZINC	0.581	324.4 Da LogP 3.97 TPSA 55.8	✓ Ro5	✓ Clean	`CCCCCCCCCCO[P@@](=O)(O)OCC[N+](C)(C)C`
ZINC1737261 ZINC	0.577	237.3 Da LogP 3.47 TPSA 61.5	✓ Ro5	✓ Clean	`CCCCCOP(N)(=O)OCCCCC`
ZINC139175830 ZINC	0.576	379.5 Da LogP 4.69 TPSA 95.9	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCC(=O)NCCOP(=O)(O)O`
ZINC1583715 ZINC	0.533	232.3 Da LogP 2.32 TPSA 32.3	✓ Ro5	✓ Clean	`CCCCCCOP(=O)(N1CC1)N1CC1`
ZINC1681795 ZINC	0.533	260.3 Da LogP 3.10 TPSA 32.3	✓ Ro5	✓ Clean	`CCCCCCCCOP(=O)(N1CC1)N1CC1`
ZINC5158188 ZINC	0.531	322.3 Da LogP 3.34 TPSA 93.1	✓ Ro5	✓ Clean	`C=C(C)C(=O)OCCCCCCCCCCOP(=O)(O)O`
ZINC1586777 ZINC	0.520	266.3 Da LogP 4.54 TPSA 44.8	✓ Ro5	✓ Clean	`CCCCOP(=O)(OCCCC)OCCCC`
ZINC1718616 ZINC	0.519	201.3 Da LogP 3.22 TPSA 52.3	✓ Ro5	✓ Clean	`CCCCCCCCCCOC(N)=O`
ZINC1865453 ZINC	0.519	229.4 Da LogP 4.00 TPSA 52.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCCOC(N)=O`
ZINC4833922 ZINC	0.517	366.2 Da LogP 3.18 TPSA 130.4	✓ Ro5	✓ Clean	`CCCCO[P@](=O)(O)CP(=O)(O)C[P@@](=O)(O)OCCCC`
ZINC102192623 ZINC	0.500	367.5 Da LogP 3.88 TPSA 113.0	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC[C@@H](O)[C@@H](N)COP(=O)(O)O`
ZINC1600124 ZINC	0.500	222.3 Da LogP 3.30 TPSA 57.5	✓ Ro5	✓ Clean	`CCCCCCCCCCP(=O)(O)O`
ZINC1600143 ZINC	0.500	250.3 Da LogP 4.09 TPSA 57.5	✓ Ro5	✓ Clean	`CCCCCCCCCCCCP(=O)(O)O`
ZINC16052649 ZINC	0.500	419.4 Da LogP 4.87 TPSA 115.1	✓ Ro5	✓ Clean	`CCCCCCCCCCCC[P+](C)(C)CC(P(=O)(O)O)P(=O)(O)O`
ZINC1678069 ZINC	0.500	224.2 Da LogP 2.76 TPSA 55.8	✓ Ro5	✓ Clean	`CCCCOP(=O)(CO)OCCCC`
ZINC2023373 ZINC	0.500	234.3 Da LogP 4.42 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCP(=O)(O)CCCCCC`
ZINC2038652 ZINC	0.500	208.2 Da LogP 3.44 TPSA 35.5	✓ Ro5	✓ Clean	`CCCCOP(C)(=O)OCCCC`
ZINC36178975 ZINC	0.500	278.4 Da LogP 4.87 TPSA 57.5	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCP(=O)(O)O`
ZINC59393630 ZINC	0.500	252.2 Da LogP 1.39 TPSA 93.1	✓ Ro5	✓ Clean	`C=CC(=O)OCCCCCCOP(=O)(O)O`
ZINC60139895 ZINC	0.500	222.3 Da LogP 3.53 TPSA 46.5	✓ Ro5	✓ Clean	`CCCCCCCCCCO[P@@H](=O)O`
ZINC8216762 ZINC	0.500	381.5 Da LogP 4.27 TPSA 113.0	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCC[C@H](O)[C@H](N)COP(=O)(O)O`
ZINC97976220 ZINC	0.500	208.2 Da LogP 2.91 TPSA 57.5	✓ Ro5	✓ Clean	`CCCCCCCCCP(=O)(O)O`
ZINC97976221 ZINC	0.500	236.3 Da LogP 3.69 TPSA 57.5	✓ Ro5	✓ Clean	`CCCCCCCCCCCP(=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.