Protein target profile

PA2256

paerucumarin biosynthesis protein PvcC

Genome: NC_002516.2

Gene: PA2256 pvcC 3D evidence: AlphaFold DB model UniProt O30372

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Length 500

Pocket druggability 0.716

Ligand records 53

EC / GO 0 / 2

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: PA2256
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA2256 pvcC
Status: annotated
Amino acids: 500
3D evidence: AlphaFold DB model

GO:0016627 Catalysis of an oxidation-reduction (redox) reaction in which a CH-CH group acts as a hydrogen or electron donor and reduces a hydrogen or electron acceptor. GO:0002049 The chemical reactions and pathways resulting in the formation of the siderochrome pyoverdine.

Target profile

Computed evidence for target prioritization.

Human off-target: No hit
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 0.716

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

MSHSVPNALMTGADYLDSLRDGRQVYLNGERVADVTRHRAFRNACRSIAGLYDGLHGEQRDVLTRVDAQGRRSHRFFTPAQNAEDLLGAREAIGCWSRMTYGFMGRTPDYKAAFMSGLEAGAGFYGDYRHNACAWHRAFADRGLFLNHAIINPPLDRSKAIHEMRDVFVHVERETDQGIVVSGAKMLATGSAITNATFVAPVASAQMEAGKAEDFAVVFFARMDNPGLRLMCRPSYEERASSPFDYPLSSRFDENDSVLLFDKALIPWEDVLVYRDLRRATGFYAESGFANLYNFQSGIRLGVKLELMIGLLSLGVRANGTQSFRGIQAALGELIALQHLLQALTTAMARDPERNAAGSAVPRLEYANALRIQVPQIWKRVRELLESALGGAPLVTVSGAADLRDGEARRLVDSYYRGAELEPEQRLKLFKLIWDATGSEFGARHAVYESHYSGNAEQIRLDSLAWASRRGHLAYCEAMVQRCMADYDIHGWLRGPWQHD

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 GO

Gene Ontology (GO)

GO:0016627 Catalysis of an oxidation-reduction (redox) reaction in which a CH-CH group acts as a hydrogen or electron donor and reduces a hydrogen or electron acceptor.
GO:0002049 The chemical reactions and pathways resulting in the formation of the siderochrome pyoverdine.

Sequence Features

Domain/signature hits from InterPro and related databases.

18 records

Show feature table

Start	End	DB	Term	Name
265	484	SUPERFAMILY	SSF47203	Acyl-CoA dehydrogenase C-terminal domain-like
265	484	InterPro	IPR036250	Acyl-CoA dehydrogenase-like, C-terminal
9	274	SUPERFAMILY	SSF56645	Acyl-CoA dehydrogenase NM domain-like
9	274	InterPro	IPR009100	Acyl-CoA dehydrogenase/oxidase, N-terminal and middle domain superfamily
1	500	PIRSF	PIRSF500125	4_HPA_large
1	500	InterPro	IPR024677	4-HPA 3-monooxygenase large component/Pyoverdin chromophore biosynthetic protein
8	144	Gene3D	G3DSA:1.10.3140.10	-
145	275	Gene3D	G3DSA:2.40.110.10	-
145	275	InterPro	IPR046373	Acyl-CoA oxidase/dehydrogenase, middle domain superfamily
281	480	Pfam	PF03241	4-hydroxyphenylacetate 3-hydroxylase C terminal
281	480	InterPro	IPR024719	HpaB/PvcC/4-BUDH C-terminal
7	492	PIRSF	PIRSF000331	HpaA_HpaB
7	492	InterPro	IPR004925	HpaB/PvcC/4-BUDH
1	498	PANTHER	PTHR36117	4-HYDROXYPHENYLACETATE 3-MONOOXYGENASE-RELATED
1	498	InterPro	IPR004925	HpaB/PvcC/4-BUDH
277	491	Gene3D	G3DSA:1.20.140.10	-
11	273	Pfam	PF11794	4-hydroxyphenylacetate 3-hydroxylase N terminal
11	273	InterPro	IPR024674	HpaB/PvcC/4-BUDH N-terminal

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 PA2256	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 #14

0.515

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Site 2 FPocket #2

0.471

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Site 3 FPocket #1

0.464

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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.

53 records

Chemistry signal

Structural ligand evidence is available for this target.

Direct evidence 0 53 via homologs

Structural ligands 3 0 loaded crystals

Bioactive compounds 0 50 ZINC proposed compounds

Drug-like & clean 45 7 PAINS alerts

Best available ligand signal

4HP PDB via homolog 152.1 Da · LogP 1.02 · TPSA 57.5 Open detail RCSB PDB

Detail RCSB PDB 4HP PDB via homolog

Detail RCSB PDB FDA PDB via homolog

Detail RCSB PDB NPO PDB via homolog

Detail ZINC ZINC32222424 ZINC proposed compound · Tanimoto 0.864

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
4HP RCSB PDB	2YYJ	Q5SJP8	152.1 Da LogP 1.02 TPSA 57.5	✓ Ro5	✓ Clean	`c1cc(ccc1CC(=O)O)O`
FDA RCSB PDB	7E8P	Q53008	787.6 Da LogP -1.75 TPSA 363.3	3 viol.	✓ Clean	`Cc1cc2c(cc1C)N(C3=C(N2)C(=O)NC(=O)N3)C[C@@H]([C…`
NPO RCSB PDB	7E8P	Q53008	139.1 Da LogP 1.30 TPSA 63.4	✓ Ro5	✓ Clean	`c1cc(ccc1[N+](=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
ZINC32222424 ZINC	0.864	228.2 Da LogP 2.69 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)Cc1ccc(-c2ccc(O)cc2)cc1`
ZINC1507107 ZINC	0.857	215.2 Da LogP 2.97 TPSA 63.4	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(-c2ccc(O)cc2)cc1`
ZINC100009138 ZINC	0.750	243.2 Da LogP 3.72 TPSA 88.1	✓ Ro5	Alert	`O=[N+]([O-])c1ccc(/N=N\c2ccc(O)cc2)cc1`
ZINC100009140 ZINC	0.750	243.2 Da LogP 3.72 TPSA 88.1	✓ Ro5	Alert	`O=[N+]([O-])c1ccc(/N=N/c2ccc(O)cc2)cc1`
ZINC13836765 ZINC	0.750	247.3 Da LogP 3.45 TPSA 63.4	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(Sc2ccc(O)cc2)cc1`
ZINC189331 ZINC	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 ZINC	0.750	241.2 Da LogP 3.47 TPSA 63.4	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(C=Cc2ccc(O)cc2)cc1`
ZINC225426 ZINC	0.750	241.2 Da LogP 3.47 TPSA 63.4	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(/C=C/c2ccc(O)cc2)cc1`
ZINC254392989 ZINC	0.750	243.2 Da LogP 3.72 TPSA 88.1	✓ Ro5	Alert	`O=[N+]([O-])c1ccc(N=Nc2ccc(O)cc2)cc1`
ZINC33246164 ZINC	0.750	241.2 Da LogP 3.47 TPSA 63.4	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(/C=C\c2ccc(O)cc2)cc1`
ZINC370769 ZINC	0.750	231.2 Da LogP 3.09 TPSA 72.6	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(Oc2ccc(O)cc2)cc1`
ZINC38237571 ZINC	0.750	243.2 Da LogP 2.53 TPSA 80.4	✓ Ro5	✓ Clean	`O=C(c1ccc(O)cc1)c1ccc([N+](=O)[O-])cc1`
ZINC8419013 ZINC	0.750	230.2 Da LogP 3.04 TPSA 75.4	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(Nc2ccc(O)cc2)cc1`
ZINC1682664 ZINC	0.682	270.3 Da LogP 2.61 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)Cc1ccc(-c2ccc(CC(=O)O)cc2)cc1`
ZINC391495 ZINC	0.682	298.3 Da LogP 2.73 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)Cc1ccc(CCc2ccc(CC(=O)O)cc2)cc1`
ZINC21982756 ZINC	0.667	299.3 Da LogP 2.63 TPSA 69.9	✓ Ro5	Alert	`O=[N+]([O-])c1ccc(N2CCN(c3ccc(O)cc3)CC2)cc1`
ZINC33835370 ZINC	0.667	273.2 Da LogP 2.94 TPSA 104.5	✓ Ro5	✓ Clean	`O=C(Nc1ccc(O)cc1)Nc1ccc([N+](=O)[O-])cc1`
ZINC575442763 ZINC	0.667	314.3 Da LogP 2.66 TPSA 83.8	✓ Ro5	✓ Clean	`O=C(O)Cc1ccc(COCc2ccc(CC(=O)O)cc2)cc1`
ZINC33604885 ZINC	0.630	202.2 Da LogP 2.17 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)Cc1ccc2cc(O)ccc2c1`
ZINC895813 ZINC	0.630	209.2 Da LogP 0.14 TPSA 86.6	✓ Ro5	✓ Clean	`O=C(O)CNC(=O)Cc1ccc(O)cc1`
ZINC156360 ZINC	0.625	262.0 Da LogP 1.92 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)Cc1ccc(I)cc1`
ZINC167159 ZINC	0.625	215.0 Da LogP 2.08 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)Cc1ccc(Br)cc1`
ZINC1604377 ZINC	0.619	320.3 Da LogP 4.84 TPSA 86.3	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(-c2ccc(-c3ccc([N+](=O)[O-])cc…`
ZINC1648209 ZINC	0.619	244.2 Da LogP 3.17 TPSA 86.3	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1`
ZINC2173334 ZINC	0.609	300.2 Da LogP 2.57 TPSA 120.4	✓ Ro5	Alert	`O=C(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[…`
ZINC145787882 ZINC	0.600	259.2 Da LogP 2.52 TPSA 89.7	✓ Ro5	✓ Clean	`O=C(Oc1ccc([N+](=O)[O-])cc1)c1ccc(O)cc1`
ZINC1699472 ZINC	0.600	286.3 Da LogP 2.73 TPSA 83.8	✓ Ro5	✓ Clean	`O=C(O)Cc1ccc(Oc2ccc(CC(=O)O)cc2)cc1`
ZINC18036964 ZINC	0.600	242.2 Da LogP 3.05 TPSA 75.7	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(/C=N/c2ccc(O)cc2)cc1`
ZINC18099346 ZINC	0.600	242.2 Da LogP 3.05 TPSA 75.7	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(/N=C/c2ccc(O)cc2)cc1`
ZINC225997 ZINC	0.600	258.2 Da LogP 2.55 TPSA 92.5	✓ Ro5	✓ Clean	`O=C(Nc1ccc(O)cc1)c1ccc([N+](=O)[O-])cc1`
ZINC2318 ZINC	0.600	212.2 Da LogP 2.98 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)Cc1ccc(-c2ccccc2)cc1`
ZINC36019045 ZINC	0.600	276.2 Da LogP 2.58 TPSA 126.7	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(O)c(-c2cc([N+](=O)[O-])ccc2O)…`
ZINC369682 ZINC	0.600	294.3 Da LogP 2.10 TPSA 109.5	✓ Ro5	Alert	`O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(O)cc2)cc1`
ZINC3750843 ZINC	0.600	226.3 Da LogP 2.90 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)Cc1ccc(Cc2ccccc2)cc1`
ZINC39297153 ZINC	0.600	228.2 Da LogP 2.52 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(Cc1ccc(O)cc1)c1ccc(O)cc1`
ZINC1688116 ZINC	0.583	272.2 Da LogP 2.73 TPSA 103.3	✓ Ro5	✓ Clean	`O=C(c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])c…`
ZINC5731136 ZINC	0.581	278.3 Da LogP 2.44 TPSA 92.5	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc([S@](=O)Nc2ccc(O)cc2)cc1`
ZINC5731137 ZINC	0.581	278.3 Da LogP 2.44 TPSA 92.5	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc([S@@](=O)Nc2ccc(O)cc2)cc1`
ZINC1256693 ZINC	0.577	226.3 Da LogP 3.29 TPSA 37.3	✓ Ro5	✓ Clean	`Cc1ccc(-c2ccc(CC(=O)O)cc2)cc1`
ZINC195766543 ZINC	0.577	328.4 Da LogP 1.76 TPSA 74.6	✓ Ro5	✓ Clean	`C[Si](C)(c1ccc(CC(=O)O)cc1)c1ccc(CC(=O)O)cc1`
ZINC220053800 ZINC	0.577	242.3 Da LogP 2.47 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)Cc1ccc(-c2ccc(CO)cc2)cc1`
ZINC2539986 ZINC	0.571	215.2 Da LogP 2.97 TPSA 63.4	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(-c2cccc(O)c2)cc1`
ZINC33427614 ZINC	0.571	215.2 Da LogP 2.97 TPSA 63.4	✓ Ro5	✓ Clean	`O=[N+]([O-])c1cccc(-c2ccc(O)cc2)c1`
ZINC139174928 ZINC	0.567	228.2 Da LogP 2.69 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)Cc1ccc(-c2cccc(O)c2)cc1`
ZINC1511626 ZINC	0.565	249.0 Da LogP 2.20 TPSA 43.1	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(I)cc1`
ZINC1666827 ZINC	0.565	202.0 Da LogP 2.36 TPSA 43.1	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(Br)cc1`
ZINC4616626 ZINC	0.563	257.2 Da LogP 2.75 TPSA 87.8	✓ Ro5	Alert	`O=[N+]([O-])c1ccc(N/N=C/c2ccc(O)cc2)cc1`
ZINC7718004 ZINC	0.563	269.3 Da LogP 3.20 TPSA 80.4	✓ Ro5	✓ Clean	`O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc(O)cc1`
ZINC104058859 ZINC	0.560	395.3 Da LogP 3.70 TPSA 149.7	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(C(O)(c2ccc([N+](=O)[O-])cc2)c…`
ZINC2584252 ZINC	0.560	203.2 Da LogP 0.84 TPSA 97.5	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(S(=O)(=O)O)cc1`

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.