Protein profile

PA5190

nitroreductase

Genome: NC_002516.2

Gene: PA5190 Structure source: AlphaFold UniProt Q9HTZ9

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Amino acids 200

Annotations 2

Features 8

PDB binders 6

Druggability 0.26

Overview

Basic information about this protein and its source genome.

Accession: PA5190
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA5190
Status: annotated
Amino acids: 200
Structure source: AlphaFold

GO:0003955 Catalysis of the reaction: NAD(P)H + H+ + a quinone = NAD(P)+ + a quinol. 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 0.26

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 GO

Gene Ontology (GO)

GO:0003955 Catalysis of the reaction: NAD(P)H + H+ + a quinone = NAD(P)+ + a quinol.
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.

8 records

Show feature table

Start	End	DB	Term	Name
1	196	Gene3D	G3DSA:3.40.109.10	NADH Oxidase
1	196	InterPro	IPR000415	Nitroreductase-like
7	177	Pfam	PF00881	Nitroreductase family
7	177	InterPro	IPR029479	Nitroreductase
1	195	PANTHER	PTHR43673	NAD(P)H NITROREDUCTASE YDGI-RELATED
1	195	SUPERFAMILY	SSF55469	FMN-dependent nitroreductase-like
1	195	InterPro	IPR000415	Nitroreductase-like
4	194	CDD	cd02137	MhqN-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...

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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 PA5190	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
3				0.26

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.

88 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
4NB	5J8G	Q01234	167.1 Da LogP 1.29 TPSA 80.4	✓ Ro5	✓ Clean	`c1cc(ccc1C(=O)O)[N+](=O)[O-]`
BEZ	1KQB	Q01234	122.1 Da LogP 1.38 TPSA 37.3	✓ Ro5	✓ Clean	`c1ccc(cc1)C(=O)O`
DND	5J8D	Q01234	665.4 Da LogP -2.42 TPSA 312.5	3 viol.	✓ Clean	`c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(…`
FNR	7JH4	Q2FVA4	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…`
KTC	4QLX	U6C5W9	298.5 Da LogP 5.51 TPSA 54.4	1 viol.	✓ Clean	`CCCCCCCCC(=O)CCCCCCCCC(=O)O`
NIO	6WT2	A0A0U1RIB4	123.1 Da LogP 0.78 TPSA 50.2	✓ Ro5	✓ Clean	`c1cc(cnc1)C(=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).

Ligand	UniProt (homolog)	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
CHEMBL4564160	Q4A0P1	6.55	392.3 Da LogP 2.84 TPSA 196.6	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(NCCNc2ccc([N+](=O)[O-])cc2[N+…`
CHEMBL4442911	Q4A0P1	6.05	485.3 Da LogP 4.71 TPSA 239.8	1 viol.	✓ Clean	`O=[N+]([O-])c1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=…`
CHEMBL1429274	Q4A0P1	—	274.2 Da LogP 2.83 TPSA 124.3	✓ Ro5	✓ Clean	`Nc1ccccc1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]`
CHEMBL1631777	Q4A0P1	—	253.2 Da LogP 1.34 TPSA 98.8	✓ Ro5	Alert	`O=[N+]([O-])c1ccc(N2CCOCC2)c([N+](=O)[O-])c1`
CHEMBL4442180	Q4A0P1	—	251.2 Da LogP 2.49 TPSA 89.5	✓ Ro5	Alert	`O=[N+]([O-])c1ccc(N2CCCCC2)c([N+](=O)[O-])c1`
CHEMBL4442945	Q4A0P1	—	289.2 Da LogP 3.26 TPSA 107.5	✓ Ro5	✓ Clean	`COc1cccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1`
CHEMBL4443557	Q4A0P1	—	259.2 Da LogP 3.25 TPSA 98.3	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1`
CHEMBL4447134	Q4A0P1	—	382.3 Da LogP 4.40 TPSA 150.8	✓ Ro5	✓ Clean	`O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2ccc(O)cc2)cc…`
CHEMBL4447160	Q4A0P1	—	419.2 Da LogP 6.30 TPSA 110.3	1 viol.	✓ Clean	`O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2ccc(Cl)cc2)c…`
CHEMBL4449202	Q4A0P1	—	324.3 Da LogP 1.69 TPSA 127.9	✓ Ro5	✓ Clean	`CCC(=O)Nc1cc(N2CCOCC2)c([N+](=O)[O-])cc1[N+](=O…`
CHEMBL4450069	Q4A0P1	—	325.3 Da LogP 1.65 TPSA 125.1	✓ Ro5	✓ Clean	`CCC(=O)Oc1cc(N2CCOCC2)c([N+](=O)[O-])cc1[N+](=O…`
CHEMBL4450763	Q4A0P1	—	510.5 Da LogP 3.48 TPSA 219.1	1 viol.	✓ Clean	`O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2ccc(S(=O)(=O…`
CHEMBL4450904	Q4A0P1	—	440.3 Da LogP 4.81 TPSA 196.6	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(Nc2ccc(Nc3ccc([N+](=O)[O-])cc…`
CHEMBL4452500	Q4A0P1	—	440.3 Da LogP 4.81 TPSA 196.6	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(Nc2cc(Nc3ccc([N+](=O)[O-])cc3…`
CHEMBL4459184	Q4A0P1	—	304.2 Da LogP 3.15 TPSA 141.5	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=…`
CHEMBL4461826	Q4A0P1	—	352.3 Da LogP 2.32 TPSA 127.9	✓ Ro5	✓ Clean	`CC(C)CC(=O)Nc1cc(N2CCOCC2)c([N+](=O)[O-])cc1[N+…`
CHEMBL4462211	Q4A0P1	—	295.2 Da LogP 3.52 TPSA 98.3	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(Nc2cc(F)cc(F)c2)c([N+](=O)[O-…`
CHEMBL4467857	Q4A0P1	—	225.2 Da LogP 2.32 TPSA 98.3	✓ Ro5	✓ Clean	`CC(C)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]`
CHEMBL4473815	Q4A0P1	—	355.3 Da LogP 1.28 TPSA 134.3	✓ Ro5	✓ Clean	`COCCC(=O)Oc1cc(N2CCOCC2)c([N+](=O)[O-])cc1[N+](…`
CHEMBL4474174	Q4A0P1	—	418.3 Da LogP 2.65 TPSA 179.0	✓ Ro5	Alert	`O=[N+]([O-])c1ccc(N2CCN(c3ccc([N+](=O)[O-])cc3[…`
CHEMBL4476200	Q4A0P1	—	340.3 Da LogP 1.40 TPSA 128.3	✓ Ro5	✓ Clean	`CN(C)C(=O)Oc1cc(N2CCOCC2)c([N+](=O)[O-])cc1[N+]…`
CHEMBL4525550	Q4A0P1	—	319.2 Da LogP 2.74 TPSA 167.5	✓ Ro5	✓ Clean	`Nc1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N…`
CHEMBL4530635	Q4A0P1	—	440.3 Da LogP 4.81 TPSA 196.6	✓ Ro5	✓ Clean	`O=[N+]([O-])c1cccc(Nc2cc(Nc3cccc([N+](=O)[O-])c…`
CHEMBL4539807	Q4A0P1	—	267.2 Da LogP 1.46 TPSA 109.8	✓ Ro5	Alert	`O=[N+]([O-])c1ccc(N2CCCC(O)C2)c([N+](=O)[O-])c1`
CHEMBL4543060	Q4A0P1	—	304.2 Da LogP 3.15 TPSA 141.5	✓ Ro5	✓ Clean	`O=[N+]([O-])c1cccc(Nc2ccc([N+](=O)[O-])cc2[N+](…`
CHEMBL4543356	Q4A0P1	—	309.3 Da LogP 4.40 TPSA 98.3	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(Nc2ccc3ccccc3c2)c([N+](=O)[O-…`
CHEMBL4547444	Q4A0P1	—	440.3 Da LogP 4.81 TPSA 196.6	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(Nc2cccc(Nc3ccc([N+](=O)[O-])c…`
CHEMBL4563842	Q4A0P1	—	267.2 Da LogP 1.46 TPSA 109.8	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(N2CCC[C@H]2CO)c([N+](=O)[O-])…`
CHEMBL4568136	Q4A0P1	—	211.2 Da LogP 1.93 TPSA 98.3	✓ Ro5	✓ Clean	`CCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]`
CHEMBL4573098	Q4A0P1	—	265.3 Da LogP 3.25 TPSA 98.3	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(NC2CCCCC2)c([N+](=O)[O-])c1`
CHEMBL4584990	Q4A0P1	—	378.3 Da LogP 2.23 TPSA 127.9	✓ Ro5	✓ Clean	`O=C(CC(F)(F)F)Nc1cc(N2CCOCC2)c([N+](=O)[O-])cc1…`
CHEMBL4591266	Q4A0P1	—	353.3 Da LogP 2.29 TPSA 125.1	✓ Ro5	✓ Clean	`CC(C)CC(=O)Oc1cc(N2CCOCC2)c([N+](=O)[O-])cc1[N+…`

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
ZINC100012418	1.000	304.2 Da LogP 3.15 TPSA 141.5	✓ Ro5	✓ Clean	`O=[N+]([O-])c1cccc(Nc2ccc([N+](=O)[O-])cc2[N+](…`
ZINC101991379	1.000	392.3 Da LogP 2.84 TPSA 196.6	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(NCCNc2ccc([N+](=O)[O-])cc2[N+…`
ZINC138457918	1.000	228.3 Da LogP 3.56 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)CCCCC(=O)O`
ZINC138458029	1.000	228.3 Da LogP 3.56 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCCCCC(=O)O`
ZINC144395054	1.000	242.4 Da LogP 3.95 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCC(=O)CCCCCCCC(=O)O`
ZINC14619628	1.000	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCC(=O)CCCCCCCCCC(=O)O`
ZINC196749828	1.000	214.3 Da LogP 3.17 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCCCC(=O)O`
ZINC2113934076	1.000	256.4 Da LogP 4.34 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCCCCCCC(=O)O`
ZINC2113934082	1.000	256.4 Da LogP 4.34 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)CCCCCCC(=O)O`
ZINC2113934083	1.000	256.4 Da LogP 4.34 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)CCCCC(=O)O`
ZINC2243670	1.000	228.3 Da LogP 3.56 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCC(=O)CCCCCCC(=O)O`
ZINC23709349	1.000	267.2 Da LogP 1.46 TPSA 109.8	✓ Ro5	Alert	`O=[N+]([O-])c1ccc(N2CCC[C@@H](O)C2)c([N+](=O)[O…`
ZINC23709351	1.000	267.2 Da LogP 1.46 TPSA 109.8	✓ Ro5	Alert	`O=[N+]([O-])c1ccc(N2CCC[C@H](O)C2)c([N+](=O)[O-…`
ZINC2569203	1.000	214.3 Da LogP 3.17 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCC(=O)CCCCCC(=O)O`
ZINC3860945	1.000	259.2 Da LogP 3.25 TPSA 98.3	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1`
ZINC3861396	1.000	211.2 Da LogP 1.93 TPSA 98.3	✓ Ro5	✓ Clean	`CCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]`
ZINC3896050	1.000	251.2 Da LogP 2.49 TPSA 89.5	✓ Ro5	Alert	`O=[N+]([O-])c1ccc(N2CCCCC2)c([N+](=O)[O-])c1`
ZINC3899111	1.000	253.2 Da LogP 1.34 TPSA 98.8	✓ Ro5	Alert	`O=[N+]([O-])c1ccc(N2CCOCC2)c([N+](=O)[O-])c1`
ZINC4116977	1.000	274.2 Da LogP 2.83 TPSA 124.3	✓ Ro5	✓ Clean	`Nc1ccccc1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]`
ZINC4347691	1.000	265.3 Da LogP 3.25 TPSA 98.3	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(NC2CCCCC2)c([N+](=O)[O-])c1`
ZINC4347692	1.000	309.3 Da LogP 4.40 TPSA 98.3	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(Nc2ccc3ccccc3c2)c([N+](=O)[O-…`
ZINC4359657	1.000	265.3 Da LogP 2.88 TPSA 89.5	✓ Ro5	Alert	`O=[N+]([O-])c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1`
ZINC4531726	1.000	225.2 Da LogP 2.32 TPSA 98.3	✓ Ro5	✓ Clean	`CC(C)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]`
ZINC4798470	1.000	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCCCCCCCC(=O)O`
ZINC5211006	1.000	289.2 Da LogP 3.26 TPSA 107.5	✓ Ro5	✓ Clean	`COc1cccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1`
ZINC5973005	1.000	242.4 Da LogP 3.95 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCCCCCC(=O)O`
ZINC71418182	1.000	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCCC(=O)CCCCC(=O)O`
ZINC79244776	1.000	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)CCCCCCCC(=O)O`
ZINC8149308	1.000	279.3 Da LogP 3.64 TPSA 98.3	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(NC2CCCCCC2)c([N+](=O)[O-])c1`
ZINC86037082	1.000	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)CCCCCC(=O)O`
ZINC86037089	1.000	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCC(=O)CCCCCCC(=O)O`
ZINC86039283	1.000	242.4 Da LogP 3.95 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCC(=O)CCCCC(=O)O`
ZINC3897273	0.967	237.2 Da LogP 2.10 TPSA 89.5	✓ Ro5	Alert	`O=[N+]([O-])c1ccc(N2CCCC2)c([N+](=O)[O-])c1`
ZINC3160730	0.952	214.3 Da LogP 3.17 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)CCCC(=O)O`
ZINC4582907	0.952	200.3 Da LogP 2.78 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCCC(=O)O`
ZINC4727003	0.952	312.4 Da LogP 4.69 TPSA 71.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCC(=O)CCCCCCCC(=O)O`
ZINC86037074	0.952	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)CCCC(=O)O`
ZINC2378801	0.950	200.3 Da LogP 2.78 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCC(=O)CCCCC(=O)O`
ZINC2113934081	0.905	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCC(=O)CCCCCCCCCCC(=O)O`
ZINC2243668	0.905	214.3 Da LogP 3.17 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCC(=O)CCCCCCC(=O)O`
ZINC2378799	0.905	200.3 Da LogP 2.78 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCC(=O)CCCCCC(=O)O`
ZINC33820423	0.905	242.4 Da LogP 3.95 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCC(=O)CCCCCCCCC(=O)O`
ZINC23618385	0.903	223.2 Da LogP 1.71 TPSA 89.5	✓ Ro5	Alert	`O=[N+]([O-])c1ccc(N2CCC2)c([N+](=O)[O-])c1`
ZINC168904	0.875	243.2 Da LogP 2.96 TPSA 80.4	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1`
ZINC281559	0.875	271.2 Da LogP 2.52 TPSA 97.5	✓ Ro5	✓ Clean	`O=C(O)c1ccc(C(=O)c2ccc([N+](=O)[O-])cc2)cc1`
ZINC100030251	0.867	406.3 Da LogP 3.23 TPSA 196.6	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(NCCCNc2ccc([N+](=O)[O-])cc2[N…`
ZINC59545317	0.864	200.3 Da LogP 2.78 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)CCC(=O)O`
ZINC59545320	0.864	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCC(=O)CCC(=O)O`
ZINC59545336	0.864	214.3 Da LogP 3.17 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCC(=O)CCC(=O)O`
ZINC4687608	0.853	223.2 Da LogP 2.08 TPSA 98.3	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(NC2CC2)c([N+](=O)[O-])c1`

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.