Protein profile

PA3223

FMN-dependent NADH-azoreductase

Genome: NC_002516.2

Gene: PA3223 azoR3 Structure source: AlphaFold UniProt Q9HZ17

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Amino acids 213

Annotations 7

Features 9

PDB binders 11

Druggability 0.229

Overview

Basic information about this protein and its source genome.

Accession: PA3223
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA3223 azoR3
Status: annotated
Amino acids: 213
Structure source: AlphaFold

1.6.5.- 1.7.1.17

GO:0009055 A molecular function representing the directed movement of electrons from one molecular entity to another, typically mediated by electron carriers or acceptors, resulting in the transfer of energy and/or the reduction-oxidation (redox) transformation of chemical species. This activity is fundamental to various biological processes, including cellular respiration and photosynthesis, as well as numerous enzymatic reactions involved in metabolic pathways. GO:0010181 Binding to flavin mono nucleotide. Flavin mono nucleotide (FMN) is the coenzyme or the prosthetic group of various flavoprotein oxidoreductase enzymes. GO:0016652 Catalysis of an oxidation-reduction (redox) reaction in which NADH or NADPH acts as a hydrogen or electron donor and reduces NAD+ or NADP. GO:0016655 Catalysis of an oxidation-reduction (redox) reaction in which NADH or NADPH acts as a hydrogen or electron donor and reduces a quinone or a similar acceptor molecule. GO:0006979 Any process that results in a change in state or activity of a cell or an organism (in terms of movement, secretion, enzyme production, gene expression, etc.) as a result of oxidative stress, a state often resulting from exposure to high levels of reactive oxygen species, e.g. superoxide anions, hydrogen peroxide (H2O2), and hydroxyl radicals.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 31.461
Human E-value: 5.76e-06
Gut microbiome off-target: hit
Essential (DEG): Y
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 0.229

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 EC 5 GO

Enzyme Commission (EC)

Gene Ontology (GO)

GO:0009055 A molecular function representing the directed movement of electrons from one molecular entity to another, typically mediated by electron carriers or acceptors, resulting in the transfer of energy and/or the reduction-oxidation (redox) transformation of chemical species. This activity is fundamental to various biological processes, including cellular respiration and photosynthesis, as well as numerous enzymatic reactions involved in metabolic pathways.
GO:0010181 Binding to flavin mono nucleotide. Flavin mono nucleotide (FMN) is the coenzyme or the prosthetic group of various flavoprotein oxidoreductase enzymes.
GO:0016652 Catalysis of an oxidation-reduction (redox) reaction in which NADH or NADPH acts as a hydrogen or electron donor and reduces NAD+ or NADP.
GO:0016655 Catalysis of an oxidation-reduction (redox) reaction in which NADH or NADPH acts as a hydrogen or electron donor and reduces a quinone or a similar acceptor molecule.
GO:0006979 Any process that results in a change in state or activity of a cell or an organism (in terms of movement, secretion, enzyme production, gene expression, etc.) as a result of oxidative stress, a state often resulting from exposure to high levels of reactive oxygen species, e.g. superoxide anions, hydrogen peroxide (H2O2), and hydroxyl radicals.

Sequence Features

Domain/signature hits from InterPro and related databases.

9 records

Show feature table

Start	End	DB	Term	Name
2	199	Gene3D	G3DSA:3.40.50.360	-
2	199	InterPro	IPR029039	Flavoprotein-like superfamily
3	198	Pfam	PF02525	Flavodoxin-like fold
3	198	InterPro	IPR003680	Flavodoxin-like fold
1	199	SUPERFAMILY	SSF52218	Flavoproteins
1	199	InterPro	IPR029039	Flavoprotein-like superfamily
1	200	PANTHER	PTHR43741	FMN-DEPENDENT NADH-AZOREDUCTASE 1
2	199	Hamap	MF_01216	FMN dependent NADH:quinone oxidoreductase [azoR].
2	199	InterPro	IPR023048	NADH:quinone oxidoreductase, FMN-dependent

3D Structure

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

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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 PA3223	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				0.229
2				0.204

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.

61 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
12P	4C0W	Q88IY3	546.7 Da LogP -0.85 TPSA 142.0	2 viol.	✓ Clean	`C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)O`
AQN	4C0X	Q88IY3	288.3 Da LogP 1.71 TPSA 88.5	✓ Ro5	Alert	`c1ccc2c(c1)C(=O)c3ccc(cc3C2=O)S(=O)(=O)O`
BLQ	3LT5	Q9I5F3	357.3 Da LogP 0.81 TPSA 145.2	✓ Ro5	Alert	`c1cc(ccc1C(=O)NCCC(=O)O)N/N=C/2\C=CC(=O)C(=C2)C…`
CBD	3W78	C0STY1	774.2 Da LogP 3.85 TPSA 298.0	3 viol.	Alert	`c1ccc2c(c1)C(=O)c3c(cc(c(c3C2=O)N)S(=O)(=O)O)Nc…`
DTC	2Z9C	P41407	336.3 Da LogP 2.21 TPSA 86.7	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=O)C(C(=O)O2)CC3C(=O)c4ccccc4OC3=O`
FD5	4C14	Q88IY3	1180.2 Da LogP 5.33 TPSA 503.1	4 viol.	✓ Clean	`Cc1cc2c(cc1C)N(C3=NC(=O)N(C(=O)C3=N2)OCCS(c4ccc…`
MRE	3KEG	Q9I5F3	269.3 Da LogP 3.87 TPSA 65.3	✓ Ro5	Alert	`CN(C)c1ccc(cc1)/N=N/c2ccccc2C(=O)O`
NFZ	3R6W	Q9I5F3	198.1 Da LogP 0.19 TPSA 123.8	✓ Ro5	✓ Clean	`c1cc(oc1\C=N\NC(=O)N)[N+](=O)[O-]`
ORI	3W79	C0STY1	328.3 Da LogP 4.21 TPSA 99.3	✓ Ro5	Alert	`c1ccc2c(c1)c(ccc2O)/N=N/c3ccc(cc3)S(=O)(=O)O`
RE8	3W7A	C0STY1	378.4 Da LogP 5.36 TPSA 99.3	1 viol.	Alert	`c1ccc2c(c1)ccc(c2/N=N/c3ccc(c4c3cccc4)S(=O)(=O)…`
UQ1	4N9Q	Q9I5F3	250.3 Da LogP 2.32 TPSA 52.6	✓ Ro5	Alert	`CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)C`

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
ZINC100056740	1.000	357.3 Da LogP 0.81 TPSA 145.2	✓ Ro5	Alert	`O=C(O)CCNC(=O)c1ccc(N/N=C2\C=CC(=O)C(C(=O)O)=C2…`
ZINC12501520	1.000	458.5 Da LogP -0.88 TPSA 123.5	1 viol.	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC13863965	1.000	357.3 Da LogP 0.81 TPSA 145.2	✓ Ro5	Alert	`O=C(O)CCNC(=O)c1ccc(N/N=C2/C=CC(=O)C(C(=O)O)=C2…`
ZINC1559692	1.000	250.3 Da LogP 2.32 TPSA 52.6	✓ Ro5	Alert	`COC1=C(OC)C(=O)C(CC=C(C)C)=C(C)C1=O`
ZINC3874716	1.000	414.5 Da LogP -0.90 TPSA 114.3	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC3875860	1.000	288.3 Da LogP 1.71 TPSA 88.5	✓ Ro5	Alert	`O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)O)ccc21`
ZINC4283769	1.000	238.3 Da LogP -0.96 TPSA 77.4	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCO`
ZINC4416663	1.000	328.3 Da LogP 4.21 TPSA 99.3	✓ Ro5	Alert	`O=S(=O)(O)c1ccc(/N=N/c2ccc(O)c3ccccc23)cc1`
ZINC4521548	1.000	282.3 Da LogP -0.95 TPSA 86.6	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCO`
ZINC5178829	1.000	326.4 Da LogP -0.93 TPSA 95.8	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCO`
ZINC5178830	1.000	370.4 Da LogP -0.91 TPSA 105.1	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC3964228	0.875	368.3 Da LogP 0.96 TPSA 142.9	✓ Ro5	Alert	`O=C1c2ccc(S(=O)(=O)O)cc2C(=O)c2ccc(S(=O)(=O)O)c…`
ZINC4783235	0.875	368.3 Da LogP 0.96 TPSA 142.9	✓ Ro5	Alert	`O=C1c2ccc(S(=O)(=O)O)cc2C(=O)c2cc(S(=O)(=O)O)cc…`
ZINC2023420	0.800	340.3 Da LogP 1.39 TPSA 125.8	✓ Ro5	✓ Clean	`O=C1c2cc(S(=O)(=O)O)ccc2-c2ccc(S(=O)(=O)O)cc21`
ZINC16892582	0.769	214.2 Da LogP 0.35 TPSA 106.7	✓ Ro5	✓ Clean	`NC(=S)N/N=C\c1ccc([N+](=O)[O-])o1`
ZINC967470	0.769	214.2 Da LogP 0.35 TPSA 106.7	✓ Ro5	✓ Clean	`NC(=S)N/N=C/c1ccc([N+](=O)[O-])o1`
ZINC1532641	0.750	318.4 Da LogP 4.04 TPSA 52.6	✓ Ro5	Alert	`COC1=C(OC)C(=O)C(C/C=C(\C)CCC=C(C)C)=C(C)C1=O`
ZINC143962765	0.714	458.5 Da LogP 4.61 TPSA 153.7	✓ Ro5	Alert	`O=S(=O)(O)c1ccc(/N=N/c2c(O)cc(S(=O)(=O)O)c3cccc…`
ZINC5739708	0.698	381.5 Da LogP 4.75 TPSA 82.3	✓ Ro5	Alert	`O=S(=O)(c1ccc(/N=N/c2ccc(O)c3ccccc23)cc1)N1CCCC1`
ZINC5553422	0.697	368.3 Da LogP 0.96 TPSA 142.9	✓ Ro5	Alert	`O=C1c2ccc(S(=O)(=O)O)cc2C(=O)c2c1cccc2S(=O)(=O)O`
ZINC5553424	0.697	368.3 Da LogP 0.96 TPSA 142.9	✓ Ro5	Alert	`O=C1c2cc(S(=O)(=O)O)ccc2C(=O)c2c1cccc2S(=O)(=O)O`
ZINC115086873	0.688	209.2 Da LogP -1.08 TPSA 83.2	✓ Ro5	✓ Clean	`NOCCOCCOCCOCCO`
ZINC137432264	0.688	457.6 Da LogP -0.91 TPSA 129.3	1 viol.	✓ Clean	`NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC146143823	0.688	237.3 Da LogP -1.00 TPSA 83.2	✓ Ro5	✓ Clean	`NCCOCCOCCOCCOCCO`
ZINC1542984442	0.688	413.5 Da LogP -0.93 TPSA 120.1	✓ Ro5	✓ Clean	`NCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC1565503710	0.688	254.3 Da LogP -0.03 TPSA 57.2	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCS`
ZINC1580161	0.688	208.3 Da LogP -0.33 TPSA 57.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCO`
ZINC16052118	0.688	340.4 Da LogP -0.28 TPSA 84.8	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCO`
ZINC16052257	0.688	384.5 Da LogP -0.26 TPSA 94.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC1857792028	0.688	430.6 Da LogP 0.04 TPSA 94.1	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCS`
ZINC1857792057	0.688	474.6 Da LogP 0.06 TPSA 103.3	1 viol.	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCS`
ZINC230494776	0.688	325.4 Da LogP -0.96 TPSA 101.6	✓ Ro5	✓ Clean	`NCCOCCOCCOCCOCCOCCOCCO`
ZINC34317654	0.688	472.6 Da LogP -0.23 TPSA 112.5	1 viol.	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC38917157	0.688	210.3 Da LogP -0.04 TPSA 47.9	✓ Ro5	✓ Clean	`OCCOCCOCCOCCS`
ZINC44076059	0.688	428.5 Da LogP -0.24 TPSA 103.3	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC5210101	0.688	252.3 Da LogP -0.31 TPSA 66.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCO`
ZINC5650743	0.688	222.3 Da LogP 0.07 TPSA 57.2	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCO`
ZINC5997860	0.688	296.4 Da LogP -0.29 TPSA 75.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCO`
ZINC6403917	0.688	354.4 Da LogP 0.11 TPSA 84.8	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCOCCOCCOCCO`
ZINC77271182	0.688	281.3 Da LogP -0.98 TPSA 92.4	✓ Ro5	✓ Clean	`NCCOCCOCCOCCOCCOCCO`
ZINC83253921	0.688	369.5 Da LogP -0.95 TPSA 110.9	✓ Ro5	✓ Clean	`NCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC90741446	0.688	386.5 Da LogP 0.02 TPSA 84.8	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCS`
ZINC90741447	0.688	298.4 Da LogP -0.01 TPSA 66.4	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCS`
ZINC4091246	0.676	322.7 Da LogP 2.36 TPSA 88.5	✓ Ro5	Alert	`O=C1c2ccc(S(=O)(=O)O)cc2C(=O)c2c(Cl)cccc21`
ZINC17322476	0.674	329.3 Da LogP 3.60 TPSA 112.2	✓ Ro5	Alert	`O=S(=O)(O)c1ccc(/N=N\c2ccc(O)c3ncccc23)cc1`
ZINC4707421	0.674	329.3 Da LogP 3.60 TPSA 112.2	✓ Ro5	Alert	`O=S(=O)(O)c1ccc(/N=N/c2ccc(O)c3ncccc23)cc1`
ZINC1857800661	0.667	292.3 Da LogP 4.66 TPSA 82.2	✓ Ro5	Alert	`O=C(O)c1ccc(N=Nc2ccc(O)c3ccccc23)cc1`
ZINC33246176	0.667	355.4 Da LogP 4.57 TPSA 82.3	✓ Ro5	Alert	`CN(C)c1ccc(/N=N\c2ccc(S(=O)(=O)O)cc2)c2ccccc12`
ZINC3895982	0.667	355.4 Da LogP 4.57 TPSA 82.3	✓ Ro5	Alert	`CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)c2ccccc12`
ZINC5739715	0.667	397.5 Da LogP 3.98 TPSA 91.6	✓ Ro5	Alert	`O=S(=O)(c1ccc(/N=N/c2ccc(O)c3ccccc23)cc1)N1CCOC…`

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.