Protein profile

PA0840

oxidoreductase

Genome: NC_002516.2

Gene: PA0840 Structure source: AlphaFold UniProt Q9I5A0

Export view

Amino acids 370

Annotations 3

Features 9

PDB binders 11

Druggability 0.804

Overview

Basic information about this protein and its source genome.

Accession: PA0840
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA0840
Status: annotated
Amino acids: 370
Structure source: AlphaFold

GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes. GO:0010181 Binding to flavin mono nucleotide. Flavin mono nucleotide (FMN) is the coenzyme or the prosthetic group of various flavoprotein oxidoreductase enzymes. GO:0016491 Catalysis of an oxidation-reduction (redox) reaction, a reversible chemical reaction in which the oxidation state of an atom or atoms within a molecule is altered. One substrate acts as a hydrogen or electron donor and becomes oxidized, while the other acts as hydrogen or electron acceptor and becomes reduced.

Target profile

Computed evidence for target prioritization.

Human off-target: No hit
Gut microbiome off-target: hit
Essential (DEG): N
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 0.804

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

3 GO

Gene Ontology (GO)

GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.
GO:0010181 Binding to flavin mono nucleotide. Flavin mono nucleotide (FMN) is the coenzyme or the prosthetic group of various flavoprotein oxidoreductase enzymes.
GO:0016491 Catalysis of an oxidation-reduction (redox) reaction, a reversible chemical reaction in which the oxidation state of an atom or atoms within a molecule is altered. One substrate acts as a hydrogen or electron donor and becomes oxidized, while the other acts as hydrogen or electron acceptor and becomes reduced.

Sequence Features

Domain/signature hits from InterPro and related databases.

9 records

Show feature table

Start	End	DB	Term	Name
5	367	Gene3D	G3DSA:3.20.20.70	Aldolase class I
5	367	InterPro	IPR013785	Aldolase-type TIM barrel
8	354	Pfam	PF00724	NADH:flavin oxidoreductase / NADH oxidase family
8	354	InterPro	IPR001155	NADH:flavin oxidoreductase/NADH oxidase, N-terminal
8	370	CDD	cd04747	OYE_like_5_FMN
5	367	FunFam	G3DSA:3.20.20.70:FF:000262	NADH:flavin oxidoreductase
3	357	SUPERFAMILY	SSF51395	FMN-linked oxidoreductases
4	351	PANTHER	PTHR22893	NADH OXIDOREDUCTASE-RELATED
4	351	InterPro	IPR045247	Oxidoreductase Oye-like

3D Structure

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

Loading 3D structure...

Legend High Medium Low

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 PA0840	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				0.804

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
1L5	4JIQ	O31246	163.2 Da LogP 2.32 TPSA 43.1	✓ Ro5	✓ Clean	`C/C(=C\N(=O)=O)/c1ccccc1`
4KS	5K1M	Q8EBV3	124.1 Da LogP 1.40 TPSA 29.5	✓ Ro5	✓ Clean	`COc1ccc(cc1)O`
5J8	5DXY	C5H429	747.4 Da LogP -2.69 TPSA 364.1	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
8K6	4B5N	Q8EBV3	254.5 Da LogP 7.27 TPSA 0.0	1 viol.	✓ Clean	`CCCCCCCCCCCCCCCCCC`
8OZ	5N6G	O31246	148.2 Da LogP 1.78 TPSA 37.3	✓ Ro5	✓ Clean	`C=C(c1ccccc1)C(=O)O`
8PG	2G5W	Q9FUP0	336.5 Da LogP 4.28 TPSA 74.6	✓ Ro5	✓ Clean	`CCCCC[C@@H](\C=C\[C@H]1C=CC(=O)[C@H]1CCCCCCC(=O…`
BEN	6S32	K9TVC9	120.2 Da LogP 0.97 TPSA 49.9	✓ Ro5	✓ Clean	`[H]/N=C(\c1ccccc1)/N`
FNR	5K0R	Q8EBV3	458.4 Da LogP -0.93 TPSA 208.4	1 viol.	✓ Clean	`Cc1cc2c(cc1C)N(C3=C(N2)C(=O)NC(=O)N3)C[C@@H]([C…`
HBA	5DY3	C5H429	122.1 Da LogP 1.20 TPSA 37.3	✓ Ro5	✓ Clean	`c1cc(ccc1C=O)O`
PCR	5K1Q	Q8EBV3	108.1 Da LogP 1.70 TPSA 20.2	✓ Ro5	✓ Clean	`Cc1ccc(cc1)O`
TNF	5K1U	Q8EBV3	229.1 Da LogP 1.12 TPSA 149.7	✓ Ro5	✓ Clean	`c1c(cc(c(c1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=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
ZINC100288361	1.000	336.5 Da LogP 4.28 TPSA 74.6	✓ Ro5	✓ Clean	`CCCCC[C@@H](O)/C=C/[C@H]1C=CC(=O)[C@H]1CCCCCCC(…`
ZINC100596164	1.000	336.5 Da LogP 4.28 TPSA 74.6	✓ Ro5	✓ Clean	`CCCCC[C@H](O)/C=C\[C@H]1C=CC(=O)[C@@H]1CCCCCCC(…`
ZINC100885346	1.000	336.5 Da LogP 4.28 TPSA 74.6	✓ Ro5	✓ Clean	`CCCCC[C@@H](O)/C=C\[C@H]1C=CC(=O)[C@@H]1CCCCCCC…`
ZINC1883067	1.000	229.1 Da LogP 1.12 TPSA 149.7	✓ Ro5	✓ Clean	`O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-…`
ZINC2296557499	1.000	336.5 Da LogP 4.28 TPSA 74.6	✓ Ro5	✓ Clean	`CCCCC[C@H](O)C=C[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O…`
ZINC2296559845	1.000	336.5 Da LogP 4.28 TPSA 74.6	✓ Ro5	✓ Clean	`CCCCC[C@H](O)C=C[C@H]1C=CC(=O)[C@H]1CCCCCCC(=O)O`
ZINC4096507	1.000	336.5 Da LogP 4.28 TPSA 74.6	✓ Ro5	✓ Clean	`CCCCC[C@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1CCCCCCC(…`
ZINC4096508	1.000	336.5 Da LogP 4.28 TPSA 74.6	✓ Ro5	✓ Clean	`CCCCC[C@H](O)/C=C/[C@H]1C=CC(=O)[C@H]1CCCCCCC(=…`
ZINC5978214	1.000	336.5 Da LogP 4.28 TPSA 74.6	✓ Ro5	✓ Clean	`CCCCC[C@@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1CCCCCCC…`
ZINC392732	0.842	200.2 Da LogP 3.07 TPSA 29.5	✓ Ro5	✓ Clean	`COc1ccc(-c2ccc(O)cc2)cc1`
ZINC64857594	0.837	364.5 Da LogP 3.85 TPSA 91.7	✓ Ro5	✓ Clean	`CCCCC[C@@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1CCCCCCC…`
ZINC2170217	0.792	200.1 Da LogP 0.91 TPSA 126.7	✓ Ro5	Alert	`O=[N+]([O-])c1cc(O)c(O)c([N+](=O)[O-])c1`
ZINC68564159	0.792	366.2 Da LogP 2.40 TPSA 213.0	✓ Ro5	✓ Clean	`O=[N+]([O-])c1cc(-c2cc([N+](=O)[O-])cc([N+](=O)…`
ZINC197550544	0.787	308.4 Da LogP 3.50 TPSA 74.6	✓ Ro5	✓ Clean	`CC[C@H](O)/C=C/[C@@H]1C=CC(=O)[C@@H]1CCCCCCCC(=…`
ZINC197550570	0.787	308.4 Da LogP 3.50 TPSA 74.6	✓ Ro5	✓ Clean	`CC[C@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1CCCCCCCC(=O…`
ZINC299817246	0.787	308.4 Da LogP 3.50 TPSA 74.6	✓ Ro5	✓ Clean	`CC[C@H](O)/C=C/[C@H]1C=CC(=O)[C@H]1CCCCCCCC(=O)O`
ZINC299817247	0.787	308.4 Da LogP 3.50 TPSA 74.6	✓ Ro5	✓ Clean	`CC[C@H](O)/C=C/[C@@H]1C=CC(=O)[C@H]1CCCCCCCC(=O…`
ZINC33848244	0.784	350.5 Da LogP 4.37 TPSA 63.6	✓ Ro5	✓ Clean	`CCCCC[C@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1CCCCCCC(…`
ZINC113512981	0.769	364.5 Da LogP 4.76 TPSA 63.6	✓ Ro5	✓ Clean	`CCCCC[C@@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1CCCCCCC…`
ZINC27638529	0.769	364.5 Da LogP 4.76 TPSA 63.6	✓ Ro5	✓ Clean	`CCCCC[C@@H](O)/C=C/[C@H]1C=CC(=O)[C@H]1CCCCCCC(…`
ZINC27638536	0.769	364.5 Da LogP 4.76 TPSA 63.6	✓ Ro5	✓ Clean	`CCCCC[C@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1CCCCCCC(…`
ZINC27638546	0.769	364.5 Da LogP 4.76 TPSA 63.6	✓ Ro5	✓ Clean	`CCCCC[C@H](O)/C=C/[C@H]1C=CC(=O)[C@H]1CCCCCCC(=…`
ZINC34772749	0.769	228.1 Da LogP 0.91 TPSA 143.8	✓ Ro5	✓ Clean	`O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O`
ZINC1555225	0.731	218.6 Da LogP 1.86 TPSA 106.5	✓ Ro5	✓ Clean	`O=[N+]([O-])c1cc(Cl)c(O)c([N+](=O)[O-])c1`
ZINC1657271	0.731	263.0 Da LogP 1.97 TPSA 106.5	✓ Ro5	✓ Clean	`O=[N+]([O-])c1cc(Br)c(O)c([N+](=O)[O-])c1`
ZINC34261082	0.731	202.1 Da LogP 1.35 TPSA 106.5	✓ Ro5	✓ Clean	`O=[N+]([O-])c1cc(F)c(O)c([N+](=O)[O-])c1`
ZINC101146046	0.727	228.3 Da LogP 3.82 TPSA 54.2	✓ Ro5	Alert	`COc1ccc(/N=N\c2ccc(O)cc2)cc1`
ZINC1648948	0.727	214.3 Da LogP 2.99 TPSA 29.5	✓ Ro5	✓ Clean	`COc1ccc(Cc2ccc(O)cc2)cc1`
ZINC18031117	0.727	228.3 Da LogP 3.82 TPSA 54.2	✓ Ro5	Alert	`COc1ccc(/N=N/c2ccc(O)cc2)cc1`
ZINC2386334759	0.727	226.2 Da LogP 3.62 TPSA 62.0	✓ Ro5	Alert	`O=Cc1ccc(N=Nc2ccc(O)cc2)cc1`
ZINC263610472	0.727	228.3 Da LogP 3.82 TPSA 54.2	✓ Ro5	Alert	`COc1ccc(N=Nc2ccc(O)cc2)cc1`
ZINC28642777	0.727	224.3 Da LogP 2.80 TPSA 29.5	✓ Ro5	✓ Clean	`COc1ccc(C#Cc2ccc(O)cc2)cc1`
ZINC13546206	0.720	334.5 Da LogP 4.49 TPSA 71.4	✓ Ro5	✓ Clean	`CCCCCC(=O)/C=C/[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)O`
ZINC100360041	0.717	334.5 Da LogP 4.06 TPSA 74.6	✓ Ro5	✓ Clean	`CCCCC[C@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C/CC…`
ZINC100601313	0.717	334.5 Da LogP 4.06 TPSA 74.6	✓ Ro5	✓ Clean	`CCCCC[C@H](O)/C=C\[C@H]1C=CC(=O)[C@@H]1C/C=C/CC…`
ZINC13516012	0.717	334.5 Da LogP 4.06 TPSA 74.6	✓ Ro5	✓ Clean	`CCCCC[C@@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\C…`
ZINC13521575	0.717	334.5 Da LogP 4.06 TPSA 74.6	✓ Ro5	✓ Clean	`CCCCC[C@H](O)/C=C\[C@H]1C=CC(=O)[C@@H]1C/C=C\CC…`
ZINC2297732066	0.717	334.5 Da LogP 4.06 TPSA 74.6	✓ Ro5	✓ Clean	`CCCCC[C@H](O)C=C[C@H]1C=CC(=O)[C@H]1CC=CCCCC(=O…`
ZINC2297732067	0.717	334.5 Da LogP 4.06 TPSA 74.6	✓ Ro5	✓ Clean	`CCCCC[C@H](O)C=C[C@H]1C=CC(=O)[C@@H]1CC=CCCCC(=…`
ZINC27639032	0.717	334.5 Da LogP 4.06 TPSA 74.6	✓ Ro5	✓ Clean	`CCCCC[C@@H](O)/C=C/[C@H]1C=CC(=O)[C@H]1C/C=C\CC…`
ZINC27639038	0.717	334.5 Da LogP 4.06 TPSA 74.6	✓ Ro5	✓ Clean	`CCCCC[C@H](O)/C=C/[C@H]1C=CC(=O)[C@H]1C/C=C\CCC…`
ZINC4521813	0.717	334.5 Da LogP 4.06 TPSA 74.6	✓ Ro5	✓ Clean	`CCCCC[C@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\CC…`
ZINC104057557	0.704	378.2 Da LogP 2.26 TPSA 209.9	✓ Ro5	✓ Clean	`O=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1cc([…`
ZINC111480693	0.704	364.5 Da LogP 4.92 TPSA 74.6	✓ Ro5	✓ Clean	`CCCCC(C)(C)[C@H](O)/C=C\[C@@H]1C=CC(=O)[C@@H]1C…`
ZINC195760648	0.704	364.5 Da LogP 4.92 TPSA 74.6	✓ Ro5	✓ Clean	`CCCCC(C)(C)[C@H](O)/C=C\[C@H]1C=CC(=O)[C@@H]1CC…`
ZINC27638705	0.704	364.5 Da LogP 4.92 TPSA 74.6	✓ Ro5	✓ Clean	`CCCCC(C)(C)[C@@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1C…`
ZINC27638708	0.704	364.5 Da LogP 4.92 TPSA 74.6	✓ Ro5	✓ Clean	`CCCCC(C)(C)[C@@H](O)/C=C/[C@H]1C=CC(=O)[C@H]1CC…`
ZINC27638714	0.704	364.5 Da LogP 4.92 TPSA 74.6	✓ Ro5	✓ Clean	`CCCCC(C)(C)[C@H](O)/C=C/[C@H]1C=CC(=O)[C@H]1CCC…`
ZINC5819925	0.704	364.5 Da LogP 4.92 TPSA 74.6	✓ Ro5	✓ Clean	`CCCCC(C)(C)[C@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1CC…`
ZINC95869969	0.704	364.5 Da LogP 4.92 TPSA 74.6	✓ Ro5	✓ Clean	`CCCCC(C)(C)[C@H](O)/C=C/[C@@H]1C=CC(=O)[C@@H]1C…`

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.