Protein target profile

PA0364

oxidoreductase

Genome: NC_002516.2

Gene: PA0364 3D evidence: AlphaFold DB model UniProt Q9I6D0

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Length 531

Pocket druggability 0.745

Ligand records 54

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: PA0364
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA0364
Status: annotated
Amino acids: 531
3D evidence: AlphaFold DB model

GO:0050660 Binding to FAD, flavin-adenine dinucleotide, the coenzyme or the prosthetic group of various flavoprotein oxidoreductase enzymes, in either the oxidized form, FAD, or the reduced form, FADH2. GO:0016614 Catalysis of an oxidation-reduction (redox) reaction in which a CH-OH group act as a hydrogen or electron donor and reduces a hydrogen or electron acceptor.

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 0.745

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

MPVPDLFAEGLARGWKTYNGSRLDDDLELEADVVVVGTGAGGGTTAEILSAAGLKVLLVEEGPLKTSSDFKMQEADAYPELYQEGIGRMSKDGAITILQGRAVGGTTLINWTSSFRTPEPTLQHWAQVYGVKGHSAEDMAPWFEKMEQRLHVAPWALPPNANNDVIRLGCEKLGYHWKVIPRNVLGCWNLGYCGMGCPVNAKQSMLVTTIPATLDKGGELLYLARANRLLLDGDKVTGLECLGMDERCVAPNGRRIRVRARHYVLSGGGINTPAILLRSKAPDPSQRVGKRTFLHTVNFSAGLFDRVINPFYGAPQSIYSDHFQWDDGVTGRMSYKLEVPPLQPSLASVLLGGFGSDNALRMEQLPHTNMMLALLRDGFHPDSAEGSVGLRGDDTPVLDYRMTDYTWDGIRRAFHTMAEIQFAAGAREVRPVHSDARSAKNLQEARGIIDGLRLEIYRTRLGSAHVMGGCAMGEDPAVAVADSLGRHHHLRNLSIHDGSLFPTSIGANPQLSVYGLTAQLASALAERLARA

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 GO

Gene Ontology (GO)

GO:0050660 Binding to FAD, flavin-adenine dinucleotide, the coenzyme or the prosthetic group of various flavoprotein oxidoreductase enzymes, in either the oxidized form, FAD, or the reduced form, FADH2.
GO:0016614 Catalysis of an oxidation-reduction (redox) reaction in which a CH-OH group act as a hydrogen or electron donor and reduces a hydrogen or electron acceptor.

Sequence Features

Domain/signature hits from InterPro and related databases.

11 records

Show feature table

Start	End	DB	Term	Name
24	530	PANTHER	PTHR46056	LONG-CHAIN-ALCOHOL OXIDASE
16	308	Gene3D	G3DSA:3.50.50.60	-
16	308	InterPro	IPR036188	FAD/NAD(P)-binding domain superfamily
433	531	Gene3D	G3DSA:3.50.50.60	-
433	531	InterPro	IPR036188	FAD/NAD(P)-binding domain superfamily
32	296	Pfam	PF00732	GMC oxidoreductase
32	296	InterPro	IPR000172	Glucose-methanol-choline oxidoreductase, N-terminal
385	518	Pfam	PF05199	GMC oxidoreductase
385	518	InterPro	IPR007867	Glucose-methanol-choline oxidoreductase, C-terminal
16	528	SUPERFAMILY	SSF51905	FAD/NAD(P)-binding domain
16	528	InterPro	IPR036188	FAD/NAD(P)-binding domain superfamily

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 PA0364	AlphaFold DB	—	—	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				0.745

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.

54 records

Chemistry signal

Structural ligand evidence is available for this target.

Direct evidence 0 54 via homologs

Structural ligands 5 0 loaded crystals

Bioactive compounds 0 49 ZINC proposed compounds

Drug-like & clean 40 1 PAINS alerts

Best available ligand signal

BET PDB via homolog 118.2 Da · LogP -0.22 · TPSA 37.3 Open detail RCSB PDB

Detail RCSB PDB BET PDB via homolog

Detail RCSB PDB F3S PDB via homolog

Detail RCSB PDB FAO PDB via homolog

Detail RCSB PDB FDA 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
BET RCSB PDB	4MJW	Q7X2H8	118.2 Da LogP -0.22 TPSA 37.3	✓ Ro5	✓ Clean	`C[N+](C)(C)CC(=O)O`
F3S RCSB PDB	6A2U	Q8GQE7	295.8 Da LogP 2.59 TPSA 0.0	✓ Ro5	✓ Clean	`S1[Fe]2S[Fe]3[S]2[Fe]1S3`
FAO RCSB PDB	2JBV	Q7X2H8	789.6 Da LogP -2.56 TPSA 355.8	3 viol.	✓ Clean	`Cc1cc2c(cc1C)[N@@]([C@@H]3[C@H](N2)C(=O)NC(=O)N…`
FDA RCSB PDB	3LJP	Q7X2H8	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…`
PXM RCSB PDB	4HA6	Q5NT46	168.2 Da LogP 0.05 TPSA 79.4	✓ Ro5	✓ Clean	`Cc1c(c(c(cn1)CO)CN)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
ZINC159709759 ZINC	0.595	210.3 Da LogP 1.09 TPSA 65.4	✓ Ro5	✓ Clean	`Cc1ncc(CO)c(CNC(C)C)c1O`
ZINC1532708 ZINC	0.590	248.2 Da LogP 0.16 TPSA 125.9	✓ Ro5	✓ Clean	`Cc1ncc(COP(=O)(O)O)c(CN)c1O`
ZINC134756173 ZINC	0.579	222.3 Da LogP 1.18 TPSA 56.6	✓ Ro5	✓ Clean	`Cc1ncc(CO)c(CN2CCCC2)c1O`
ZINC164003743 ZINC	0.579	210.3 Da LogP 1.09 TPSA 65.4	✓ Ro5	✓ Clean	`CCCNCc1c(CO)cnc(C)c1O`
ZINC2454583 ZINC	0.579	234.3 Da LogP -0.69 TPSA 74.6	✓ Ro5	✓ Clean	`C[N+](C)(CC[N+](C)(C)CC(=O)O)CC(=O)O`
ZINC163814101 ZINC	0.564	224.3 Da LogP 1.33 TPSA 65.4	✓ Ro5	✓ Clean	`Cc1ncc(CO)c(CNCC(C)C)c1O`
ZINC164004971 ZINC	0.564	208.3 Da LogP 0.84 TPSA 65.4	✓ Ro5	✓ Clean	`Cc1ncc(CO)c(CNC2CC2)c1O`
ZINC409422241 ZINC	0.564	236.3 Da LogP 1.57 TPSA 56.6	✓ Ro5	✓ Clean	`Cc1ncc(CO)c(CN2CCCCC2)c1O`
ZINC13281643 ZINC	0.550	225.3 Da LogP 1.90 TPSA 62.6	✓ Ro5	✓ Clean	`CCCCOCc1c(CO)cnc(C)c1O`
ZINC167477535 ZINC	0.550	236.3 Da LogP 1.62 TPSA 65.4	✓ Ro5	✓ Clean	`Cc1ncc(CO)c(CNC2CCCC2)c1O`
ZINC6900476 ZINC	0.550	258.3 Da LogP 2.51 TPSA 65.4	✓ Ro5	✓ Clean	`Cc1ccc(NCc2c(CO)cnc(C)c2O)cc1`
ZINC159258 ZINC	0.538	231.3 Da LogP 0.92 TPSA 57.2	✓ Ro5	✓ Clean	`Cc1ncc(C[n+]2ccccc2)c(CO)c1O`
ZINC199809952 ZINC	0.538	212.2 Da LogP -0.33 TPSA 116.7	✓ Ro5	✓ Clean	`Cc1ncc(CO)c([C@H](N)C(=O)O)c1O`
ZINC199809975 ZINC	0.538	212.2 Da LogP -0.33 TPSA 116.7	✓ Ro5	✓ Clean	`Cc1ncc(CO)c([C@@H](N)C(=O)O)c1O`
ZINC13281642 ZINC	0.537	272.3 Da LogP 2.24 TPSA 56.6	✓ Ro5	Alert	`Cc1ncc(CO)c(Cc2ccc(N(C)C)cc2)c1O`
ZINC13281644 ZINC	0.537	239.3 Da LogP 2.15 TPSA 62.6	✓ Ro5	✓ Clean	`Cc1ncc(CO)c(COCCC(C)C)c1O`
ZINC146977441 ZINC	0.537	226.3 Da LogP 0.32 TPSA 74.6	✓ Ro5	✓ Clean	`COCCNCc1c(CO)cnc(C)c1O`
ZINC167257543 ZINC	0.537	250.3 Da LogP 2.01 TPSA 65.4	✓ Ro5	✓ Clean	`Cc1ncc(CO)c(CNC2CCCCC2)c1O`
ZINC167260409 ZINC	0.537	238.3 Da LogP 1.72 TPSA 65.4	✓ Ro5	✓ Clean	`Cc1ncc(CO)c(CNCCC(C)C)c1O`
ZINC167262231 ZINC	0.537	272.3 Da LogP 2.19 TPSA 65.4	✓ Ro5	✓ Clean	`Cc1ccc(CNCc2c(CO)cnc(C)c2O)cc1`
ZINC409422464 ZINC	0.537	238.3 Da LogP 0.42 TPSA 65.8	✓ Ro5	✓ Clean	`Cc1ncc(CO)c(CN2CCOCC2)c1O`
ZINC409422915 ZINC	0.537	254.4 Da LogP 1.14 TPSA 56.6	✓ Ro5	✓ Clean	`Cc1ncc(CO)c(CN2CCSCC2)c1O`
ZINC13281645 ZINC	0.524	272.3 Da LogP 2.24 TPSA 56.6	✓ Ro5	✓ Clean	`Cc1ncc(CO)c(Cc2ccccc2N(C)C)c1O`
ZINC1506428591 ZINC	0.524	266.4 Da LogP 2.46 TPSA 56.6	✓ Ro5	✓ Clean	`CCC(CC)CN(C)Cc1c(CO)cnc(C)c1O`
ZINC6900441 ZINC	0.524	278.7 Da LogP 2.85 TPSA 65.4	✓ Ro5	✓ Clean	`Cc1ncc(CO)c(CNc2ccc(Cl)cc2)c1O`
ZINC6900447 ZINC	0.524	262.3 Da LogP 2.34 TPSA 65.4	✓ Ro5	✓ Clean	`Cc1ncc(CO)c(CNc2ccc(F)cc2)c1O`
ZINC426425513 ZINC	0.523	277.4 Da LogP 0.76 TPSA 82.6	✓ Ro5	✓ Clean	`Cc1ncc(CO)c(CN2C[C@@H]3CC[C@H](C2)[C@H]3N)c1O`
ZINC12360002 ZINC	0.522	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC12360703 ZINC	0.522	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC12503599 ZINC	0.522	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC16546165 ZINC	0.522	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO[P@](=O)(O)OP(=O)(…`
ZINC31977053 ZINC	0.522	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)OP(=O)…`
ZINC4806433 ZINC	0.522	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC53683898 ZINC	0.522	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586019 ZINC	0.522	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)OP(=O)…`
ZINC8586020 ZINC	0.522	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586021 ZINC	0.522	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@@](=O)(O)OP(=O…`
ZINC8586022 ZINC	0.522	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC157410128 ZINC	0.512	276.3 Da LogP 2.02 TPSA 65.4	✓ Ro5	✓ Clean	`Cc1ncc(CO)c(CNCc2ccc(F)cc2)c1O`
ZINC6900495 ZINC	0.512	272.3 Da LogP 2.76 TPSA 65.4	✓ Ro5	✓ Clean	`CCc1ccc(NCc2c(CO)cnc(C)c2O)cc1`
ZINC584895236 ZINC	0.511	277.3 Da LogP 1.52 TPSA 82.6	✓ Ro5	✓ Clean	`Cc1cc(CN(C)Cc2c(CO)cnc(C)c2O)no1`
ZINC1665464 ZINC	0.500	290.4 Da LogP 0.87 TPSA 74.6	✓ Ro5	✓ Clean	`C[N+](C)(CCCCCC[N+](C)(C)CC(=O)O)CC(=O)O`
ZINC167263910 ZINC	0.500	292.8 Da LogP 2.53 TPSA 65.4	✓ Ro5	✓ Clean	`Cc1ncc(CO)c(CNCc2ccccc2Cl)c1O`
ZINC169337838 ZINC	0.500	244.1 Da LogP 1.95 TPSA 53.4	✓ Ro5	✓ Clean	`Cc1ncc(CO)c(/C=C/Br)c1O`
ZINC584896668 ZINC	0.500	304.4 Da LogP 1.57 TPSA 74.4	✓ Ro5	✓ Clean	`Cc1ncc(CO)c(CN(C)Cc2c(C)nn(C)c2C)c1O`
ZINC670441468 ZINC	0.500	264.4 Da LogP 2.21 TPSA 56.6	✓ Ro5	✓ Clean	`Cc1ncc(CO)c(CN(C)CC2CCCC2)c1O`
ZINC67755766 ZINC	0.500	333.4 Da LogP 1.42 TPSA 76.9	✓ Ro5	✓ Clean	`Cc1ncc(CO)c(CN2CCC(C(=O)N3CCCC3)CC2)c1O`
ZINC6900504 ZINC	0.500	286.4 Da LogP 3.32 TPSA 65.4	✓ Ro5	✓ Clean	`Cc1ncc(CO)c(CNc2ccc(C(C)C)cc2)c1O`
ZINC952970445 ZINC	0.500	276.3 Da LogP 1.25 TPSA 85.3	✓ Ro5	✓ Clean	`Cc1n[nH]cc1CN(C)Cc1c(CO)cnc(C)c1O`

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.